2-[2-(2,4-dimethylphenyl)cyclopropanecarbonyl]-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one

C21H24O4 — CID 145330129

IUPAC2-[2-(2,4-dimethylphenyl)cyclopropanecarbonyl]-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one
SMILESCC1=C(O)C(C)(C)C(=O)C(C(=O)C2CC2c2ccc(C)cc2C)=C1O
InChIInChI=1S/C21H24O4/c1-10-6-7-13(11(2)8-10)14-9-15(14)18(23)16-17(22)12(3)19(24)21(4,5)20(16)25/h6-8,14-15,22,24H,9H2,1-5H3
InChIKeyKZJSSAFFUVOGAH-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.23
Rot. Bonds3

About 2-[2-(2,4-dimethylphenyl)cyclopropanecarbonyl]-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one

2-[2-(2,4-dimethylphenyl)cyclopropanecarbonyl]-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one (PubChem CID 145330129) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)cyclopropanecarbonyl]-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)cyclopropanecarbonyl]-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one
PubChem CID145330129
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name2-[2-(2,4-dimethylphenyl)cyclopropanecarbonyl]-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one
SMILESCC1=C(O)C(C)(C)C(=O)C(C(=O)C2CC2c2ccc(C)cc2C)=C1O
InChIInChI=1S/C21H24O4/c1-10-6-7-13(11(2)8-10)14-9-15(14)18(23)16-17(22)12(3)19(24)21(4,5)20(16)25/h6-8,14-15,22,24H,9H2,1-5H3
InChIKeyKZJSSAFFUVOGAH-UHFFFAOYSA-N
XLogP4.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chloro-2-methylphenyl)cyclopropanecarbonyl]-4,6,6-triethyl-3,5-dihydroxycyclohexa-2,4-dien-1-one;2-[2-(4-chlorophenyl)cyclopropanecarbonyl]-4,6,6-triethyl-3,5-dihydroxycyclohexa-2,4-dien-1-one;2-[2-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,5-dihydroxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one;2-[2-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-4,6,6-triethyl-3,5-dihydroxycyclohexa-2,4-dien-1-one;3,5-dihydroxy-4,6,6-trimethyl-2-[2-[4-methyl-2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one;2-[2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one
CID 159814825
4,6,6-triethyl-3,5-dihydroxy-2-[2-(4-methylphenyl)cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one
CID 147378550
2-(2,4-dimethylphenyl)-4-methylcyclohexane-1-carboxylic acid
CID 81020459
(1S,3R,4S)-4-(2,4-dimethylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 720604
2-(2,4-dimethylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81021330
2,4-dimethyl-1-(2-methylcyclopropyl)benzene
CID 154093761
trans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 94240840
trans-(1R,2S)-2-(2,4-dimethylphenyl)cyclopropan-1-amine
CID 93299529
1-(2-bromocyclopropyl)-2,4-dimethylbenzene
CID 130539902
cis-(1R,2S)-2-(4-fluoro-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 94361039
4,6,6-triethyl-3,5-dihydroxy-2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]cyclohexa-2,4-dien-1-one
CID 129220922
2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 23423017

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylphenyl)cyclopropanecarbonyl]-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)cyclopropanecarbonyl]-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one (CID 145330129) is 2-[2-(2,4-dimethylphenyl)cyclopropanecarbonyl]-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)cyclopropanecarbonyl]-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)cyclopropanecarbonyl]-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one is CC1=C(O)C(C)(C)C(=O)C(C(=O)C2CC2c2ccc(C)cc2C)=C1O.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)cyclopropanecarbonyl]-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one?
The InChIKey is KZJSSAFFUVOGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-10-6-7-13(11(2)8-10)14-9-15(14)18(23)16-17(22)12(3)19(24)21(4,5)20(16)25/h6-8,14-15,22,24H,9H2,1-5H3.
What are the key properties of 2-[2-(2,4-dimethylphenyl)cyclopropanecarbonyl]-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one?
2-[2-(2,4-dimethylphenyl)cyclopropanecarbonyl]-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one has a molecular weight of 340.42 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylphenyl)cyclopropanecarbonyl]-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 145330129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).