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'}

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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).