butyl 2-cyano-2,3-dicyclohexyloctanoate

C25H43NO2 — CID 175410080

IUPACbutyl 2-cyano-2,3-dicyclohexyloctanoate
SMILESCCCCCC(C1CCCCC1)C(C#N)(C(=O)OCCCC)C1CCCCC1
InChIInChI=1S/C25H43NO2/c1-3-5-9-18-23(21-14-10-7-11-15-21)25(20-26,22-16-12-8-13-17-22)24(27)28-19-6-4-2/h21-23H,3-19H2,1-2H3
InChIKeyWAVNOXKCMIHGAB-UHFFFAOYSA-N
MW389.62 g/mol
LogP7.20
Rot. Bonds11

About butyl 2-cyano-2,3-dicyclohexyloctanoate

butyl 2-cyano-2,3-dicyclohexyloctanoate (PubChem CID 175410080) has the molecular formula C25H43NO2 and a molecular weight of 389.62 g/mol. Its IUPAC name is butyl 2-cyano-2,3-dicyclohexyloctanoate.

Molecular Properties

Compound Namebutyl 2-cyano-2,3-dicyclohexyloctanoate
PubChem CID175410080
Molecular FormulaC25H43NO2
Molecular Weight389.62 g/mol
Exact Mass389.33
IUPAC Namebutyl 2-cyano-2,3-dicyclohexyloctanoate
SMILESCCCCCC(C1CCCCC1)C(C#N)(C(=O)OCCCC)C1CCCCC1
InChIInChI=1S/C25H43NO2/c1-3-5-9-18-23(21-14-10-7-11-15-21)25(20-26,22-16-12-8-13-17-22)24(27)28-19-6-4-2/h21-23H,3-19H2,1-2H3
InChIKeyWAVNOXKCMIHGAB-UHFFFAOYSA-N
XLogP7.20
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.62
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-cyano-2,3-dicyclohexyloctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate
CID 141391779
(1-cyclooctyl-1,1-dipropoxydecan-2-yl)cyclooctane
CID 152602584
1,1,2-tricyclohexyldodecylphosphane
CID 67839264
1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate
CID 174872844
butyl (2R)-2-cyclopentyl-2-hydroxyacetate
CID 177105637
octyl 2-amino-2-cyclohexylacetate
CID 63539863
butyl 2-cyclopentyl-2-(methoxymethyl)-3-methylbutanoate
CID 23297171
(2-chloro-2-methylnonadecan-3-yl)cyclohexane
CID 70371697
3-butoxycarbonyl-3-cyclohexyl-2-propan-2-ylheptanoic acid
CID 70926069
6-cyclohexyldecyl carbamate
CID 70556984
3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic acid
CID 70926011
dipentyl 2,3-dicyclohexyloxy-2,3-diethylbutanedioate
CID 139989336

Frequently Asked Questions

What is the IUPAC name of butyl 2-cyano-2,3-dicyclohexyloctanoate?
The IUPAC name of butyl 2-cyano-2,3-dicyclohexyloctanoate (CID 175410080) is butyl 2-cyano-2,3-dicyclohexyloctanoate.
What is the SMILES notation for butyl 2-cyano-2,3-dicyclohexyloctanoate?
The canonical SMILES for butyl 2-cyano-2,3-dicyclohexyloctanoate is CCCCCC(C1CCCCC1)C(C#N)(C(=O)OCCCC)C1CCCCC1.
What is the InChIKey of butyl 2-cyano-2,3-dicyclohexyloctanoate?
The InChIKey is WAVNOXKCMIHGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO2/c1-3-5-9-18-23(21-14-10-7-11-15-21)25(20-26,22-16-12-8-13-17-22)24(27)28-19-6-4-2/h21-23H,3-19H2,1-2H3.
What are the key properties of butyl 2-cyano-2,3-dicyclohexyloctanoate?
butyl 2-cyano-2,3-dicyclohexyloctanoate has a molecular weight of 389.62 g/mol, XLogP of 7.20, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-cyano-2,3-dicyclohexyloctanoate is sourced from PubChem (CID 175410080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).