2-(2-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid

C17H30O2 — CID 81021336

IUPAC2-(2-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCCC1CCCCC1C1CC(C)(C)CCC1C(=O)O
InChIInChI=1S/C17H30O2/c1-4-12-7-5-6-8-13(12)15-11-17(2,3)10-9-14(15)16(18)19/h12-15H,4-11H2,1-3H3,(H,18,19)
InChIKeyGRRJLUGYQKWVCX-UHFFFAOYSA-N
MW266.42 g/mol
LogP4.73
Rot. Bonds3

About 2-(2-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid

2-(2-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 81021336) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 2-(2-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID81021336
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name2-(2-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCCC1CCCCC1C1CC(C)(C)CCC1C(=O)O
InChIInChI=1S/C17H30O2/c1-4-12-7-5-6-8-13(12)15-11-17(2,3)10-9-14(15)16(18)19/h12-15H,4-11H2,1-3H3,(H,18,19)
InChIKeyGRRJLUGYQKWVCX-UHFFFAOYSA-N
XLogP4.73
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 ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid (CID 81021336) is 2-(2-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid is CCC1CCCCC1C1CC(C)(C)CCC1C(=O)O.
What is the InChIKey of 2-(2-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is GRRJLUGYQKWVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-4-12-7-5-6-8-13(12)15-11-17(2,3)10-9-14(15)16(18)19/h12-15H,4-11H2,1-3H3,(H,18,19).
What are the key properties of 2-(2-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
2-(2-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 266.42 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81021336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).