4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid

C18H22O7 — CID 154926393

IUPAC4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid
SMILESCC(C)Oc1ccc(C2C(C(=O)O)C(=O)CC(C)(O)C2C(=O)O)cc1
InChIInChI=1S/C18H22O7/c1-9(2)25-11-6-4-10(5-7-11)13-14(16(20)21)12(19)8-18(3,24)15(13)17(22)23/h4-7,9,13-15,24H,8H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyGGJFUTGOBCHHLJ-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.68
Rot. Bonds5

About 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid

4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid (PubChem CID 154926393) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid
PubChem CID154926393
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid
SMILESCC(C)Oc1ccc(C2C(C(=O)O)C(=O)CC(C)(O)C2C(=O)O)cc1
InChIInChI=1S/C18H22O7/c1-9(2)25-11-6-4-10(5-7-11)13-14(16(20)21)12(19)8-18(3,24)15(13)17(22)23/h4-7,9,13-15,24H,8H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyGGJFUTGOBCHHLJ-UHFFFAOYSA-N
XLogP1.68
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

dipropan-2-yl (1S,2R,3S,4S)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1417034
dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 1119677
dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2878225
dimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
CID 99734614
bis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3245327
dipropan-2-yl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 51399752
2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one
CID 102286237
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 42560003
2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one
CID 4139170
dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 3727388
4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225203

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid (CID 154926393) is 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid is CC(C)Oc1ccc(C2C(C(=O)O)C(=O)CC(C)(O)C2C(=O)O)cc1.
What is the InChIKey of 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid?
The InChIKey is GGJFUTGOBCHHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7/c1-9(2)25-11-6-4-10(5-7-11)13-14(16(20)21)12(19)8-18(3,24)15(13)17(22)23/h4-7,9,13-15,24H,8H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid?
4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 154926393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).