Butyric acid, ester with 5-butyl-1-(4-hydroxycyclohexyl)barbituric acid
Basic information
- CAS
21330-96-1- Standard SMILES
CCCCC1C(=O)NC(=O)N(C2CCC(OC(=O)CCC)CC2)C1=O- InChIKey
XEMOGWRUSUEBDA-UHFFFAOYSA-N- Molecular formula
- C18H28N2O5
- Average molar mass
- 352.4 g/mol
- Monoisotopic mass
- 352.199822
Names & identifiers
- Preferred name
- Butyric acid, ester with 5-butyl-1-(4-hydroxycyclohexyl)barbituric acid
- IUPAC
- [4-(5-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)cyclohexyl] butanoate
- English name
- Butanoic acid 4-(hexahydro-5-butyl-2,4,6-trioxopyrimidin-1-yl)cyclohexyl ester
- Molecular formula
- C18H28N2O5
- Molecular weight
- 352.43
Names & synonyms
21330-96-1BUTYRIC ACID, ESTER with 5-BUTYL-1-(4-HYDROXYCYCLOHEXYL)BARBITURIC ACIDRefChem:1080498BRN 07130475-Butyl-1-(4-hydroxycyclohexyl)barbituric acid butyrateSCHEMBL12202984DTXSID00943887Butanoic acid 4-(hexahydro-5-butyl-2,4,6-trioxopyrimidin-1-yl)cyclohexyl ester4-(5-Butyl-4-hydroxy-2,6-dioxo-5,6-dihydropyrimidin-1(2H)-yl)cyclohexyl butanoateButanoic acid, 4-(5-butyltetrahydro-2,4,6-trioxo-1(2H)-pyrimidinyl)cyclohexyl ester
Database identifiers
- CAS
21330-96-1- PubChem CID
- 30595
- DTXSID
DTXSID00943887- Nikkaji
- J77.592D
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 92.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 526
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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