3-Isopropyl-3-butenoic acid
Basic information
- CAS
65860-53-9- Standard SMILES
C=C(CC(=O)O)C(C)C- InChIKey
WAQITWDITIAIFA-UHFFFAOYSA-N- Molecular formula
- C7H12O2
- Average molar mass
- 128.17 g/mol
- Monoisotopic mass
- 128.08372962
Names & identifiers
- Preferred name
- 3-Isopropyl-3-butenoic acid
- IUPAC
- 4-methyl-3-methylidenepentanoic acid
- English name
- 3-Isopropylbut-3-enoic acid
- Molecular formula
- C7H12O2
- Molecular weight
- 128.17
Names & synonyms
3-isopropyl-3-butenoic acidRefChem:10680683-Isopropylbut-3-enoic acid65860-53-94-methyl-3-methylidenepentanoic acid4-methyl-3-methylenepentanoic acidSCHEMBL10253703SCHEMBL18606088DTXSID00332116LMFA01020123AKOS006377088Pentanoic acid, 4-methyl-3-methylene-
Database identifiers
- CAS
65860-53-9- PubChem CID
- 443528
- DTXSID
DTXSID00332116- Nikkaji
- J1.476.933A
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 125
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
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Compound notes
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