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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Related Compounds

2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 21231858
bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 1098666
(1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124822405
trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11771260
cis-[(2S)-2-methylbutyl] (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11404071
5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 70926775
6-(2-methylpropoxycarbonyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 22348401
(15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 163163146
2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 5053577
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
2-methylpropyl 3-benzoyl-4-methylpentanoate
CID 91536280
bis(2-methylpropyl) cyclohexa-3,5-diene-1,2-dicarboxylate
CID 22348399

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).