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

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Related Compounds

(4,4-dimethylcyclohexyl) 3-aminobenzoate
CID 114341469
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
(4,4-dimethylcyclohexyl) 4-amino-3-hydroxybenzoate
CID 114341556
(4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate
CID 114341431
(4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate
CID 114341504
bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane
CID 67914272
cyclobutyl 3-methylbenzoate
CID 530470
(1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride
CID 2942243
3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid
CID 88652156
3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91732085
benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
CID 87877872
cyclopentyl 3-hydroxybenzoate
CID 82096879

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).