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

C25H32O4 — CID 4922296

IUPAC2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylpropyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(CCc2ccccc2)C2=C(O)CC(C)(C)CC2=O)C(=O)C1
InChIInChI=1S/C25H32O4/c1-24(2)12-18(26)22(19(27)13-24)17(11-10-16-8-6-5-7-9-16)23-20(28)14-25(3,4)15-21(23)29/h5-9,17,22,28H,10-15H2,1-4H3
InChIKeyHPJDPIXPGALNFF-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.01
Rot. Bonds5

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

2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylpropyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 4922296) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylpropyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylpropyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID4922296
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylpropyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(CCc2ccccc2)C2=C(O)CC(C)(C)CC2=O)C(=O)C1
InChIInChI=1S/C25H32O4/c1-24(2)12-18(26)22(19(27)13-24)17(11-10-16-8-6-5-7-9-16)23-20(28)14-25(3,4)15-21(23)29/h5-9,17,22,28H,10-15H2,1-4H3
InChIKeyHPJDPIXPGALNFF-UHFFFAOYSA-N
XLogP5.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.01
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-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylpropyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylpropyl]-5,5-dimethylcyclohexane-1,3-dione (CID 4922296) is 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylpropyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylpropyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylpropyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C(CCc2ccccc2)C2=C(O)CC(C)(C)CC2=O)C(=O)C1.
What is the InChIKey of 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylpropyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is HPJDPIXPGALNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-24(2)12-18(26)22(19(27)13-24)17(11-10-16-8-6-5-7-9-16)23-20(28)14-25(3,4)15-21(23)29/h5-9,17,22,28H,10-15H2,1-4H3.
What are the key properties of 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylpropyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylpropyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 396.53 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylpropyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 4922296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).