6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid

C24H26O4 — CID 69044895

IUPAC6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
SMILESCC(C)COC(=O)C1C(c2ccccc2)C=CC(c2ccccc2)C1C(=O)O
InChIInChI=1S/C24H26O4/c1-16(2)15-28-24(27)22-20(18-11-7-4-8-12-18)14-13-19(21(22)23(25)26)17-9-5-3-6-10-17/h3-14,16,19-22H,15H2,1-2H3,(H,25,26)
InChIKeyGREPOWRCAZIUGO-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.64
Rot. Bonds6

About 6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid

6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid (PubChem CID 69044895) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
PubChem CID69044895
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Name6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
SMILESCC(C)COC(=O)C1C(c2ccccc2)C=CC(c2ccccc2)C1C(=O)O
InChIInChI=1S/C24H26O4/c1-16(2)15-28-24(27)22-20(18-11-7-4-8-12-18)14-13-19(21(22)23(25)26)17-9-5-3-6-10-17/h3-14,16,19-22H,15H2,1-2H3,(H,25,26)
InChIKeyGREPOWRCAZIUGO-UHFFFAOYSA-N
XLogP4.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid (CID 69044895) is 6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid is CC(C)COC(=O)C1C(c2ccccc2)C=CC(c2ccccc2)C1C(=O)O.
What is the InChIKey of 6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is GREPOWRCAZIUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4/c1-16(2)15-28-24(27)22-20(18-11-7-4-8-12-18)14-13-19(21(22)23(25)26)17-9-5-3-6-10-17/h3-14,16,19-22H,15H2,1-2H3,(H,25,26).
What are the key properties of 6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 378.47 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 69044895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).