3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-methylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one

C24H30O4 — CID 4225020

IUPAC3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-methylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C24H30O4/c1-14-6-8-15(9-7-14)20(21-16(25)10-23(2,3)11-17(21)26)22-18(27)12-24(4,5)13-19(22)28/h6-9,20,25,27H,10-13H2,1-5H3
InChIKeyPXFVRPTWJZSZFV-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.48
Rot. Bonds3

About 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-methylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-methylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 4225020) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-methylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-methylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID4225020
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-methylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C24H30O4/c1-14-6-8-15(9-7-14)20(21-16(25)10-23(2,3)11-17(21)26)22-18(27)12-24(4,5)13-19(22)28/h6-9,20,25,27H,10-13H2,1-5H3
InChIKeyPXFVRPTWJZSZFV-UHFFFAOYSA-N
XLogP5.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-methylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-methylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one (CID 4225020) is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-methylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-methylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-methylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one is Cc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)cc1.
What is the InChIKey of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-methylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is PXFVRPTWJZSZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-14-6-8-15(9-7-14)20(21-16(25)10-23(2,3)11-17(21)26)22-18(27)12-24(4,5)13-19(22)28/h6-9,20,25,27H,10-13H2,1-5H3.
What are the key properties of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-methylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-methylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 382.50 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-methylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 4225020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).