3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid

C16H20O4 — CID 139774973

IUPAC3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid
SMILESCC1(C)CCC(OC(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H20O4/c1-16(2)8-6-13(7-9-16)20-15(19)12-5-3-4-11(10-12)14(17)18/h3-5,10,13H,6-9H2,1-2H3,(H,17,18)
InChIKeyNYHHIKPUABFBIA-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.51
Rot. Bonds3

About 3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid

3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid (PubChem CID 139774973) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid
PubChem CID139774973
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid
SMILESCC1(C)CCC(OC(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H20O4/c1-16(2)8-6-13(7-9-16)20-15(19)12-5-3-4-11(10-12)14(17)18/h3-5,10,13H,6-9H2,1-2H3,(H,17,18)
InChIKeyNYHHIKPUABFBIA-UHFFFAOYSA-N
XLogP3.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid?
The IUPAC name of 3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid (CID 139774973) is 3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid.
What is the SMILES notation for 3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid?
The canonical SMILES for 3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid is CC1(C)CCC(OC(=O)c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid?
The InChIKey is NYHHIKPUABFBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-16(2)8-6-13(7-9-16)20-15(19)12-5-3-4-11(10-12)14(17)18/h3-5,10,13H,6-9H2,1-2H3,(H,17,18).
What are the key properties of 3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid?
3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid has a molecular weight of 276.33 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid is sourced from PubChem (CID 139774973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).