2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

C29H32O4 — CID 4924242

IUPAC2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3ccccc3)cc2)C(=O)C1
InChIInChI=1S/C29H32O4/c1-28(2)14-21(30)26(22(31)15-28)25(27-23(32)16-29(3,4)17-24(27)33)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,25-26,32H,14-17H2,1-4H3
InChIKeyGRWOLWSIKOETCR-UHFFFAOYSA-N
MW444.57 g/mol
LogP6.21
Rot. Bonds4

About 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 4924242) has the molecular formula C29H32O4 and a molecular weight of 444.57 g/mol. Its IUPAC name is 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID4924242
Molecular FormulaC29H32O4
Molecular Weight444.57 g/mol
Exact Mass444.23
IUPAC Name2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3ccccc3)cc2)C(=O)C1
InChIInChI=1S/C29H32O4/c1-28(2)14-21(30)26(22(31)15-28)25(27-23(32)16-29(3,4)17-24(27)33)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,25-26,32H,14-17H2,1-4H3
InChIKeyGRWOLWSIKOETCR-UHFFFAOYSA-N
XLogP6.21
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 4924242) is 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3ccccc3)cc2)C(=O)C1.
What is the InChIKey of 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is GRWOLWSIKOETCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O4/c1-28(2)14-21(30)26(22(31)15-28)25(27-23(32)16-29(3,4)17-24(27)33)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,25-26,32H,14-17H2,1-4H3.
What are the key properties of 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 444.57 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 4924242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).