Butenandt's acid
Basic information
- CAS
469-04-5- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(C(=O)O)C([C@@]3(C)CCC(=O)C=C3C(=O)O)CC[C@]12C- InChIKey
LFLDNIHANXVTOZ-DZKXPUBSSA-N- Molecular formula
- C27H42O5
- Average molar mass
- 446.6 g/mol
- Monoisotopic mass
- 446.30322444
Overview
structure in first source
Names & identifiers
- Preferred name
- Butenandt's acid
- IUPAC
- (1R,3aS,7aR)-5-[(1R)-2-carboxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylic acid
- English name
- butenandt's acid
- Molecular formula
- C27H42O5
- Molecular weight
- 446.62
Names & synonyms
Butenandt's acid469-04-53-Oxo-6,7-secocholest-4-ene 6,7-dioic acid6,7-Secocholest-4-ene-6,7-dioic acid, 3-oxo-RefChem:122136(1R,3aS,7aR)-5-[(1R)-2-carboxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylic acidDTXSID80963689(1R,3aS,7aR)-5-[(1R)-2-Carboxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]octahydro-1H-indene-4-carboxylic acid5-(2-Carboxy-1-methyl-4-oxocyclohex-2-en-1-yl)-7a-methyl-1-(6-methylheptan-2-yl)octahydro-1H-indene-4-carboxylic acid1H-Indene-4-carboxylic acid, 5-[(1R)-2-carboxy-1-methyl-4-oxo-2-cyclohexen-1-yl]-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-, (1R,3aS,4S,5S,7aR)-
Database identifiers
- CAS
469-04-5- PubChem CID
- 6452068
- DTXSID
DTXSID80963689
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 91.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 783
Physicochemical properties
- Melting point
- 179 · 179-181 °C
- Boiling point
- 579.2 · 579.2±50.0 °C(Predicted)
- Density
- 1.113 · 1.113±0.06 g/cm3(Predicted)
- pka
- 3.35 · 3.35±0.40(Predicted)
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Related reactions
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Compound notes
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