2-(1,1-diphenylethyl)cyclohexene-1-carboxylic acid

C21H22O2 — CID 67746972

IUPAC2-(1,1-diphenylethyl)cyclohexene-1-carboxylic acid
SMILESCC(C1=C(C(=O)O)CCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22O2/c1-21(16-10-4-2-5-11-16,17-12-6-3-7-13-17)19-15-9-8-14-18(19)20(22)23/h2-7,10-13H,8-9,14-15H2,1H3,(H,22,23)
InChIKeyOTPYYRVSNNVECI-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.95
Rot. Bonds4

About 2-(1,1-diphenylethyl)cyclohexene-1-carboxylic acid

2-(1,1-diphenylethyl)cyclohexene-1-carboxylic acid (PubChem CID 67746972) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-(1,1-diphenylethyl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-diphenylethyl)cyclohexene-1-carboxylic acid
PubChem CID67746972
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name2-(1,1-diphenylethyl)cyclohexene-1-carboxylic acid
SMILESCC(C1=C(C(=O)O)CCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22O2/c1-21(16-10-4-2-5-11-16,17-12-6-3-7-13-17)19-15-9-8-14-18(19)20(22)23/h2-7,10-13H,8-9,14-15H2,1H3,(H,22,23)
InChIKeyOTPYYRVSNNVECI-UHFFFAOYSA-N
XLogP4.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-diphenylethyl)cyclohexene-1-carboxylic acid?
The IUPAC name of 2-(1,1-diphenylethyl)cyclohexene-1-carboxylic acid (CID 67746972) is 2-(1,1-diphenylethyl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-(1,1-diphenylethyl)cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-(1,1-diphenylethyl)cyclohexene-1-carboxylic acid is CC(C1=C(C(=O)O)CCCC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(1,1-diphenylethyl)cyclohexene-1-carboxylic acid?
The InChIKey is OTPYYRVSNNVECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2/c1-21(16-10-4-2-5-11-16,17-12-6-3-7-13-17)19-15-9-8-14-18(19)20(22)23/h2-7,10-13H,8-9,14-15H2,1H3,(H,22,23).
What are the key properties of 2-(1,1-diphenylethyl)cyclohexene-1-carboxylic acid?
2-(1,1-diphenylethyl)cyclohexene-1-carboxylic acid has a molecular weight of 306.41 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-diphenylethyl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 67746972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).