7-[6-(3,5-dimethylphenyl)-2,2-dimethyl-4,4-diphenylcyclohexyl]-3,5-dihydroxyhept-6-enoic acid

C35H42O4 — CID 67923683

IUPAC7-[6-(3,5-dimethylphenyl)-2,2-dimethyl-4,4-diphenylcyclohexyl]-3,5-dihydroxyhept-6-enoic acid
SMILESCc1cc(C)cc(C2CC(c3ccccc3)(c3ccccc3)CC(C)(C)C2C=CC(O)CC(O)CC(=O)O)c1
InChIInChI=1S/C35H42O4/c1-24-17-25(2)19-26(18-24)31-22-35(27-11-7-5-8-12-27,28-13-9-6-10-14-28)23-34(3,4)32(31)16-15-29(36)20-30(37)21-33(38)39/h5-19,29-32,36-37H,20-23H2,1-4H3,(H,38,39)
InChIKeyPQTSQXITSALQFB-UHFFFAOYSA-N
MW526.72 g/mol
LogP6.95
Rot. Bonds9

About 7-[6-(3,5-dimethylphenyl)-2,2-dimethyl-4,4-diphenylcyclohexyl]-3,5-dihydroxyhept-6-enoic acid

7-[6-(3,5-dimethylphenyl)-2,2-dimethyl-4,4-diphenylcyclohexyl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 67923683) has the molecular formula C35H42O4 and a molecular weight of 526.72 g/mol. Its IUPAC name is 7-[6-(3,5-dimethylphenyl)-2,2-dimethyl-4,4-diphenylcyclohexyl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name7-[6-(3,5-dimethylphenyl)-2,2-dimethyl-4,4-diphenylcyclohexyl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID67923683
Molecular FormulaC35H42O4
Molecular Weight526.72 g/mol
Exact Mass526.31
IUPAC Name7-[6-(3,5-dimethylphenyl)-2,2-dimethyl-4,4-diphenylcyclohexyl]-3,5-dihydroxyhept-6-enoic acid
SMILESCc1cc(C)cc(C2CC(c3ccccc3)(c3ccccc3)CC(C)(C)C2C=CC(O)CC(O)CC(=O)O)c1
InChIInChI=1S/C35H42O4/c1-24-17-25(2)19-26(18-24)31-22-35(27-11-7-5-8-12-27,28-13-9-6-10-14-28)23-34(3,4)32(31)16-15-29(36)20-30(37)21-33(38)39/h5-19,29-32,36-37H,20-23H2,1-4H3,(H,38,39)
InChIKeyPQTSQXITSALQFB-UHFFFAOYSA-N
XLogP6.95
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 56.95
H-Bond Donors ≤ 53
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 7-[6-(3,5-dimethylphenyl)-2,2-dimethyl-4,4-diphenylcyclohexyl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of 7-[6-(3,5-dimethylphenyl)-2,2-dimethyl-4,4-diphenylcyclohexyl]-3,5-dihydroxyhept-6-enoic acid (CID 67923683) is 7-[6-(3,5-dimethylphenyl)-2,2-dimethyl-4,4-diphenylcyclohexyl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for 7-[6-(3,5-dimethylphenyl)-2,2-dimethyl-4,4-diphenylcyclohexyl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for 7-[6-(3,5-dimethylphenyl)-2,2-dimethyl-4,4-diphenylcyclohexyl]-3,5-dihydroxyhept-6-enoic acid is Cc1cc(C)cc(C2CC(c3ccccc3)(c3ccccc3)CC(C)(C)C2C=CC(O)CC(O)CC(=O)O)c1.
What is the InChIKey of 7-[6-(3,5-dimethylphenyl)-2,2-dimethyl-4,4-diphenylcyclohexyl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is PQTSQXITSALQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O4/c1-24-17-25(2)19-26(18-24)31-22-35(27-11-7-5-8-12-27,28-13-9-6-10-14-28)23-34(3,4)32(31)16-15-29(36)20-30(37)21-33(38)39/h5-19,29-32,36-37H,20-23H2,1-4H3,(H,38,39).
What are the key properties of 7-[6-(3,5-dimethylphenyl)-2,2-dimethyl-4,4-diphenylcyclohexyl]-3,5-dihydroxyhept-6-enoic acid?
7-[6-(3,5-dimethylphenyl)-2,2-dimethyl-4,4-diphenylcyclohexyl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 526.72 g/mol, XLogP of 6.95, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(3,5-dimethylphenyl)-2,2-dimethyl-4,4-diphenylcyclohexyl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 67923683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).