3-(2-hydroxy-2-methylpropyl)-2-methyl-5-oxo-4-phenylcyclopenta-1,3-diene-1-carboxylic acid

C17H18O4 — CID 90487460

IUPAC3-(2-hydroxy-2-methylpropyl)-2-methyl-5-oxo-4-phenylcyclopenta-1,3-diene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C(=O)C(c2ccccc2)=C1CC(C)(C)O
InChIInChI=1S/C17H18O4/c1-10-12(9-17(2,3)21)14(11-7-5-4-6-8-11)15(18)13(10)16(19)20/h4-8,21H,9H2,1-3H3,(H,19,20)
InChIKeyIKDKRHFKSMGNQL-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.59
Rot. Bonds4

About 3-(2-hydroxy-2-methylpropyl)-2-methyl-5-oxo-4-phenylcyclopenta-1,3-diene-1-carboxylic acid

3-(2-hydroxy-2-methylpropyl)-2-methyl-5-oxo-4-phenylcyclopenta-1,3-diene-1-carboxylic acid (PubChem CID 90487460) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-(2-hydroxy-2-methylpropyl)-2-methyl-5-oxo-4-phenylcyclopenta-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-hydroxy-2-methylpropyl)-2-methyl-5-oxo-4-phenylcyclopenta-1,3-diene-1-carboxylic acid
PubChem CID90487460
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name3-(2-hydroxy-2-methylpropyl)-2-methyl-5-oxo-4-phenylcyclopenta-1,3-diene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C(=O)C(c2ccccc2)=C1CC(C)(C)O
InChIInChI=1S/C17H18O4/c1-10-12(9-17(2,3)21)14(11-7-5-4-6-8-11)15(18)13(10)16(19)20/h4-8,21H,9H2,1-3H3,(H,19,20)
InChIKeyIKDKRHFKSMGNQL-UHFFFAOYSA-N
XLogP2.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-hydroxy-2-methylpropyl)-2-methyl-5-oxo-4-phenylcyclopenta-1,3-diene-1-carboxylic 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

3-acetyl-4-methyl-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 14170822
2-methyl-3-phenylinden-1-one
CID 2750462
ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one
CID 91380826
4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid
CID 58822027
2-methyl-1-(5-phenyl-2-pyridinyl)propan-2-ol
CID 115009058
1-(benzenesulfonyl)-2-methylpropan-2-ol;benzoic acid
CID 71349270
3,4-dimethyl-2-(2-methylphenyl)-5-phenylcyclopenta-2,4-dien-1-one
CID 139975422
2-(2-hydroxy-2-methylpropyl)quinoline-4-carboxylic acid
CID 9350367
3-methyl-4-phenylpyrrole-2,5-dione
CID 54119912
ethane;4-phenylbenzoic acid;propane
CID 156791718
N-[2-hydroxy-2-(4-phenylphenyl)propyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 71781801
2-(3-methylbutyl)-3-phenylinden-1-one
CID 177453798

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2-methylpropyl)-2-methyl-5-oxo-4-phenylcyclopenta-1,3-diene-1-carboxylic acid?
The IUPAC name of 3-(2-hydroxy-2-methylpropyl)-2-methyl-5-oxo-4-phenylcyclopenta-1,3-diene-1-carboxylic acid (CID 90487460) is 3-(2-hydroxy-2-methylpropyl)-2-methyl-5-oxo-4-phenylcyclopenta-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3-(2-hydroxy-2-methylpropyl)-2-methyl-5-oxo-4-phenylcyclopenta-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3-(2-hydroxy-2-methylpropyl)-2-methyl-5-oxo-4-phenylcyclopenta-1,3-diene-1-carboxylic acid is CC1=C(C(=O)O)C(=O)C(c2ccccc2)=C1CC(C)(C)O.
What is the InChIKey of 3-(2-hydroxy-2-methylpropyl)-2-methyl-5-oxo-4-phenylcyclopenta-1,3-diene-1-carboxylic acid?
The InChIKey is IKDKRHFKSMGNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-10-12(9-17(2,3)21)14(11-7-5-4-6-8-11)15(18)13(10)16(19)20/h4-8,21H,9H2,1-3H3,(H,19,20).
What are the key properties of 3-(2-hydroxy-2-methylpropyl)-2-methyl-5-oxo-4-phenylcyclopenta-1,3-diene-1-carboxylic acid?
3-(2-hydroxy-2-methylpropyl)-2-methyl-5-oxo-4-phenylcyclopenta-1,3-diene-1-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2-methylpropyl)-2-methyl-5-oxo-4-phenylcyclopenta-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 90487460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).