2-(4,4-dimethylcyclohexyl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid

C17H28O4 — CID 139821225

IUPAC2-(4,4-dimethylcyclohexyl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)OC2CCC(C)(C)CC2)C(C(=O)O)C1
InChIInChI=1S/C17H28O4/c1-11-4-5-13(14(10-11)15(18)19)16(20)21-12-6-8-17(2,3)9-7-12/h11-14H,4-10H2,1-3H3,(H,18,19)
InChIKeyUSIBABNKEUBNKO-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.64
Rot. Bonds3

About 2-(4,4-dimethylcyclohexyl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid

2-(4,4-dimethylcyclohexyl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid (PubChem CID 139821225) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexyl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohexyl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid
PubChem CID139821225
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name2-(4,4-dimethylcyclohexyl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)OC2CCC(C)(C)CC2)C(C(=O)O)C1
InChIInChI=1S/C17H28O4/c1-11-4-5-13(14(10-11)15(18)19)16(20)21-12-6-8-17(2,3)9-7-12/h11-14H,4-10H2,1-3H3,(H,18,19)
InChIKeyUSIBABNKEUBNKO-UHFFFAOYSA-N
XLogP3.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylcyclohexyl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4,4-dimethylcyclohexyl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid (CID 139821225) is 2-(4,4-dimethylcyclohexyl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4,4-dimethylcyclohexyl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4,4-dimethylcyclohexyl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)OC2CCC(C)(C)CC2)C(C(=O)O)C1.
What is the InChIKey of 2-(4,4-dimethylcyclohexyl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid?
The InChIKey is USIBABNKEUBNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-11-4-5-13(14(10-11)15(18)19)16(20)21-12-6-8-17(2,3)9-7-12/h11-14H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 2-(4,4-dimethylcyclohexyl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid?
2-(4,4-dimethylcyclohexyl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohexyl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 139821225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).