1-cyclopentyl-3-(2-hydroxy-3-methylphenyl)propane-1,3-dione

C15H18O3 — CID 14650432

IUPAC1-cyclopentyl-3-(2-hydroxy-3-methylphenyl)propane-1,3-dione
SMILESCc1cccc(C(=O)CC(=O)C2CCCC2)c1O
InChIInChI=1S/C15H18O3/c1-10-5-4-8-12(15(10)18)14(17)9-13(16)11-6-2-3-7-11/h4-5,8,11,18H,2-3,6-7,9H2,1H3
InChIKeyBPOHUJFSPYRUHT-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.03
Rot. Bonds4

About 1-cyclopentyl-3-(2-hydroxy-3-methylphenyl)propane-1,3-dione

1-cyclopentyl-3-(2-hydroxy-3-methylphenyl)propane-1,3-dione (PubChem CID 14650432) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-cyclopentyl-3-(2-hydroxy-3-methylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopentyl-3-(2-hydroxy-3-methylphenyl)propane-1,3-dione
PubChem CID14650432
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name1-cyclopentyl-3-(2-hydroxy-3-methylphenyl)propane-1,3-dione
SMILESCc1cccc(C(=O)CC(=O)C2CCCC2)c1O
InChIInChI=1S/C15H18O3/c1-10-5-4-8-12(15(10)18)14(17)9-13(16)11-6-2-3-7-11/h4-5,8,11,18H,2-3,6-7,9H2,1H3
InChIKeyBPOHUJFSPYRUHT-UHFFFAOYSA-N
XLogP3.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-3-methylphenyl)-3-piperidin-1-ylpropane-1,3-dione
CID 89357821
N-cyclobutyl-2-hydroxy-3-methylbenzamide
CID 62416564
N-(2-bromocyclohexyl)-2-hydroxy-3-methylbenzamide
CID 114312067
[2-(cyclooctylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578328
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-hydroxy-3-methylbenzamide
CID 61122011
N-[2-(chloromethyl)cyclohexyl]-2-hydroxy-3-methylbenzamide
CID 106366835
N-(2-cyclopropylpropyl)-2-hydroxy-3-methylbenzamide
CID 115591208
3-[(2-hydroxy-3-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66032729
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2407623
N-cyclopent-3-en-1-yl-2-hydroxy-3-methylbenzamide
CID 115696804
methyl (3S)-1-(2-hydroxy-3-methylbenzoyl)piperidine-3-carboxylate
CID 78919388
cyclooctyl-(2-methylphenyl)methanone
CID 80602643

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(2-hydroxy-3-methylphenyl)propane-1,3-dione?
The IUPAC name of 1-cyclopentyl-3-(2-hydroxy-3-methylphenyl)propane-1,3-dione (CID 14650432) is 1-cyclopentyl-3-(2-hydroxy-3-methylphenyl)propane-1,3-dione.
What is the SMILES notation for 1-cyclopentyl-3-(2-hydroxy-3-methylphenyl)propane-1,3-dione?
The canonical SMILES for 1-cyclopentyl-3-(2-hydroxy-3-methylphenyl)propane-1,3-dione is Cc1cccc(C(=O)CC(=O)C2CCCC2)c1O.
What is the InChIKey of 1-cyclopentyl-3-(2-hydroxy-3-methylphenyl)propane-1,3-dione?
The InChIKey is BPOHUJFSPYRUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-10-5-4-8-12(15(10)18)14(17)9-13(16)11-6-2-3-7-11/h4-5,8,11,18H,2-3,6-7,9H2,1H3.
What are the key properties of 1-cyclopentyl-3-(2-hydroxy-3-methylphenyl)propane-1,3-dione?
1-cyclopentyl-3-(2-hydroxy-3-methylphenyl)propane-1,3-dione has a molecular weight of 246.31 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(2-hydroxy-3-methylphenyl)propane-1,3-dione is sourced from PubChem (CID 14650432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).