4-tert-butyl-1-(3-methylcyclohexyl)cyclohexane-1-carboxylic acid

C18H32O2 — CID 79425363

IUPAC4-tert-butyl-1-(3-methylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(C2(C(=O)O)CCC(C(C)(C)C)CC2)C1
InChIInChI=1S/C18H32O2/c1-13-6-5-7-15(12-13)18(16(19)20)10-8-14(9-11-18)17(2,3)4/h13-15H,5-12H2,1-4H3,(H,19,20)
InChIKeyXMNZSXRRTXVNSF-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.12
Rot. Bonds2

About 4-tert-butyl-1-(3-methylcyclohexyl)cyclohexane-1-carboxylic acid

4-tert-butyl-1-(3-methylcyclohexyl)cyclohexane-1-carboxylic acid (PubChem CID 79425363) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 4-tert-butyl-1-(3-methylcyclohexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-1-(3-methylcyclohexyl)cyclohexane-1-carboxylic acid
PubChem CID79425363
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name4-tert-butyl-1-(3-methylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(C2(C(=O)O)CCC(C(C)(C)C)CC2)C1
InChIInChI=1S/C18H32O2/c1-13-6-5-7-15(12-13)18(16(19)20)10-8-14(9-11-18)17(2,3)4/h13-15H,5-12H2,1-4H3,(H,19,20)
InChIKeyXMNZSXRRTXVNSF-UHFFFAOYSA-N
XLogP5.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-tert-butyl-1-(3-methylcyclohexyl)cyclohexane-1-carboxylic acid 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

1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid
CID 79425098
1-(3,5-dimethylcyclohexyl)cyclooctane-1-carboxylic acid
CID 80611832
1-(3,5-dimethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79428456
2-methyl-3-(3-methylcyclohexyl)oxolane-3-carboxylic acid
CID 114533838
4-tert-butyl-1-hydroxycycloheptane-1-carboxylic acid
CID 65095145
(4-tert-butyl-1-cycloheptylcyclohexyl)methanol
CID 82936388
1-(3-methoxycyclohexyl)cyclobutane-1-carboxylic acid
CID 79425629
1-(3-ethylcyclohexyl)cyclopentane-1-carboxylic acid
CID 79425993
4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid
CID 79426221
1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79429223
4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid
CID 79131613
1-cyclopentyl-4-propylcyclohexane-1-carboxylic acid
CID 79428277

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(3-methylcyclohexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-1-(3-methylcyclohexyl)cyclohexane-1-carboxylic acid (CID 79425363) is 4-tert-butyl-1-(3-methylcyclohexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-1-(3-methylcyclohexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-1-(3-methylcyclohexyl)cyclohexane-1-carboxylic acid is CC1CCCC(C2(C(=O)O)CCC(C(C)(C)C)CC2)C1.
What is the InChIKey of 4-tert-butyl-1-(3-methylcyclohexyl)cyclohexane-1-carboxylic acid?
The InChIKey is XMNZSXRRTXVNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-13-6-5-7-15(12-13)18(16(19)20)10-8-14(9-11-18)17(2,3)4/h13-15H,5-12H2,1-4H3,(H,19,20).
What are the key properties of 4-tert-butyl-1-(3-methylcyclohexyl)cyclohexane-1-carboxylic acid?
4-tert-butyl-1-(3-methylcyclohexyl)cyclohexane-1-carboxylic acid has a molecular weight of 280.45 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(3-methylcyclohexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79425363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).