2-(4-tert-butylphenyl)-4-ethylcyclohexane-1-carboxylic acid

C19H28O2 — CID 81013243

IUPAC2-(4-tert-butylphenyl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C19H28O2/c1-5-13-6-11-16(18(20)21)17(12-13)14-7-9-15(10-8-14)19(2,3)4/h7-10,13,16-17H,5-6,11-12H2,1-4H3,(H,20,21)
InChIKeyVIXKSANMGFBRBS-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.98
Rot. Bonds3

About 2-(4-tert-butylphenyl)-4-ethylcyclohexane-1-carboxylic acid

2-(4-tert-butylphenyl)-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 81013243) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-ethylcyclohexane-1-carboxylic acid
PubChem CID81013243
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name2-(4-tert-butylphenyl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C19H28O2/c1-5-13-6-11-16(18(20)21)17(12-13)14-7-9-15(10-8-14)19(2,3)4/h7-10,13,16-17H,5-6,11-12H2,1-4H3,(H,20,21)
InChIKeyVIXKSANMGFBRBS-UHFFFAOYSA-N
XLogP4.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-tert-butylphenyl)-4-ethylcyclohexane-1-carboxylic acid (CID 81013243) is 2-(4-tert-butylphenyl)-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is VIXKSANMGFBRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-5-13-6-11-16(18(20)21)17(12-13)14-7-9-15(10-8-14)19(2,3)4/h7-10,13,16-17H,5-6,11-12H2,1-4H3,(H,20,21).
What are the key properties of 2-(4-tert-butylphenyl)-4-ethylcyclohexane-1-carboxylic acid?
2-(4-tert-butylphenyl)-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 288.43 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81013243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).