4,6,6-triethyl-3,5-dihydroxy-2-[2-(4-methylphenyl)cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one

C23H28O4 — CID 147378550

IUPAC4,6,6-triethyl-3,5-dihydroxy-2-[2-(4-methylphenyl)cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one
SMILESCCC1=C(O)C(CC)(CC)C(=O)C(C(=O)C2CC2c2ccc(C)cc2)=C1O
InChIInChI=1S/C23H28O4/c1-5-15-19(24)18(22(27)23(6-2,7-3)21(15)26)20(25)17-12-16(17)14-10-8-13(4)9-11-14/h8-11,16-17,24,26H,5-7,12H2,1-4H3
InChIKeyDKMQRXRUZSAKAH-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.09
Rot. Bonds6

About 4,6,6-triethyl-3,5-dihydroxy-2-[2-(4-methylphenyl)cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one

4,6,6-triethyl-3,5-dihydroxy-2-[2-(4-methylphenyl)cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one (PubChem CID 147378550) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 4,6,6-triethyl-3,5-dihydroxy-2-[2-(4-methylphenyl)cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4,6,6-triethyl-3,5-dihydroxy-2-[2-(4-methylphenyl)cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one
PubChem CID147378550
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name4,6,6-triethyl-3,5-dihydroxy-2-[2-(4-methylphenyl)cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one
SMILESCCC1=C(O)C(CC)(CC)C(=O)C(C(=O)C2CC2c2ccc(C)cc2)=C1O
InChIInChI=1S/C23H28O4/c1-5-15-19(24)18(22(27)23(6-2,7-3)21(15)26)20(25)17-12-16(17)14-10-8-13(4)9-11-14/h8-11,16-17,24,26H,5-7,12H2,1-4H3
InChIKeyDKMQRXRUZSAKAH-UHFFFAOYSA-N
XLogP5.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4,6,6-triethyl-3,5-dihydroxy-2-[2-(4-methylphenyl)cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6,6-triethyl-3,5-dihydroxy-2-[2-(4-methylphenyl)cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 4,6,6-triethyl-3,5-dihydroxy-2-[2-(4-methylphenyl)cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one (CID 147378550) is 4,6,6-triethyl-3,5-dihydroxy-2-[2-(4-methylphenyl)cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4,6,6-triethyl-3,5-dihydroxy-2-[2-(4-methylphenyl)cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 4,6,6-triethyl-3,5-dihydroxy-2-[2-(4-methylphenyl)cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one is CCC1=C(O)C(CC)(CC)C(=O)C(C(=O)C2CC2c2ccc(C)cc2)=C1O.
What is the InChIKey of 4,6,6-triethyl-3,5-dihydroxy-2-[2-(4-methylphenyl)cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one?
The InChIKey is DKMQRXRUZSAKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-5-15-19(24)18(22(27)23(6-2,7-3)21(15)26)20(25)17-12-16(17)14-10-8-13(4)9-11-14/h8-11,16-17,24,26H,5-7,12H2,1-4H3.
What are the key properties of 4,6,6-triethyl-3,5-dihydroxy-2-[2-(4-methylphenyl)cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one?
4,6,6-triethyl-3,5-dihydroxy-2-[2-(4-methylphenyl)cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one has a molecular weight of 368.47 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-triethyl-3,5-dihydroxy-2-[2-(4-methylphenyl)cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 147378550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).