1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid

C17H30O2 — CID 79429223

IUPAC1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCCC1CCCC(C2(C(=O)O)CCC(C)(C)CC2)C1
InChIInChI=1S/C17H30O2/c1-4-13-6-5-7-14(12-13)17(15(18)19)10-8-16(2,3)9-11-17/h13-14H,4-12H2,1-3H3,(H,18,19)
InChIKeyRCMHCZDUGUNODM-UHFFFAOYSA-N
MW266.42 g/mol
LogP4.87
Rot. Bonds3

About 1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid

1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 79429223) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID79429223
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCCC1CCCC(C2(C(=O)O)CCC(C)(C)CC2)C1
InChIInChI=1S/C17H30O2/c1-4-13-6-5-7-14(12-13)17(15(18)19)10-8-16(2,3)9-11-17/h13-14H,4-12H2,1-3H3,(H,18,19)
InChIKeyRCMHCZDUGUNODM-UHFFFAOYSA-N
XLogP4.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid (CID 79429223) is 1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid is CCC1CCCC(C2(C(=O)O)CCC(C)(C)CC2)C1.
What is the InChIKey of 1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is RCMHCZDUGUNODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-4-13-6-5-7-14(12-13)17(15(18)19)10-8-16(2,3)9-11-17/h13-14H,4-12H2,1-3H3,(H,18,19).
What are the key properties of 1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 266.42 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79429223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).