4-cyano-4-(3,7-dimethyloctyl)cyclohexane-1-carboxylic acid

C18H31NO2 — CID 19988328

IUPAC4-cyano-4-(3,7-dimethyloctyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCC(C)CCC1(C#N)CCC(C(=O)O)CC1
InChIInChI=1S/C18H31NO2/c1-14(2)5-4-6-15(3)7-10-18(13-19)11-8-16(9-12-18)17(20)21/h14-16H,4-12H2,1-3H3,(H,20,21)
InChIKeyVYFQDCRQQKPXPY-UHFFFAOYSA-N
MW293.45 g/mol
LogP5.01
Rot. Bonds8

About 4-cyano-4-(3,7-dimethyloctyl)cyclohexane-1-carboxylic acid

4-cyano-4-(3,7-dimethyloctyl)cyclohexane-1-carboxylic acid (PubChem CID 19988328) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 4-cyano-4-(3,7-dimethyloctyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-cyano-4-(3,7-dimethyloctyl)cyclohexane-1-carboxylic acid
PubChem CID19988328
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name4-cyano-4-(3,7-dimethyloctyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCC(C)CCC1(C#N)CCC(C(=O)O)CC1
InChIInChI=1S/C18H31NO2/c1-14(2)5-4-6-15(3)7-10-18(13-19)11-8-16(9-12-18)17(20)21/h14-16H,4-12H2,1-3H3,(H,20,21)
InChIKeyVYFQDCRQQKPXPY-UHFFFAOYSA-N
XLogP5.01
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-(3,7-dimethyloctyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-cyano-4-(3,7-dimethyloctyl)cyclohexane-1-carboxylic acid (CID 19988328) is 4-cyano-4-(3,7-dimethyloctyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-cyano-4-(3,7-dimethyloctyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-cyano-4-(3,7-dimethyloctyl)cyclohexane-1-carboxylic acid is CC(C)CCCC(C)CCC1(C#N)CCC(C(=O)O)CC1.
What is the InChIKey of 4-cyano-4-(3,7-dimethyloctyl)cyclohexane-1-carboxylic acid?
The InChIKey is VYFQDCRQQKPXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-14(2)5-4-6-15(3)7-10-18(13-19)11-8-16(9-12-18)17(20)21/h14-16H,4-12H2,1-3H3,(H,20,21).
What are the key properties of 4-cyano-4-(3,7-dimethyloctyl)cyclohexane-1-carboxylic acid?
4-cyano-4-(3,7-dimethyloctyl)cyclohexane-1-carboxylic acid has a molecular weight of 293.45 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(3,7-dimethyloctyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 19988328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).