2-[(3-butoxyphenyl)methyl]-4-hydroxycyclopent-2-en-1-one

C16H20O3 — CID 71201528

IUPAC2-[(3-butoxyphenyl)methyl]-4-hydroxycyclopent-2-en-1-one
SMILESCCCCOc1cccc(CC2=CC(O)CC2=O)c1
InChIInChI=1S/C16H20O3/c1-2-3-7-19-15-6-4-5-12(9-15)8-13-10-14(17)11-16(13)18/h4-6,9-10,14,17H,2-3,7-8,11H2,1H3
InChIKeyPFXKWDBLVKINGB-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.67
Rot. Bonds6

About 2-[(3-butoxyphenyl)methyl]-4-hydroxycyclopent-2-en-1-one

2-[(3-butoxyphenyl)methyl]-4-hydroxycyclopent-2-en-1-one (PubChem CID 71201528) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-[(3-butoxyphenyl)methyl]-4-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[(3-butoxyphenyl)methyl]-4-hydroxycyclopent-2-en-1-one
PubChem CID71201528
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2-[(3-butoxyphenyl)methyl]-4-hydroxycyclopent-2-en-1-one
SMILESCCCCOc1cccc(CC2=CC(O)CC2=O)c1
InChIInChI=1S/C16H20O3/c1-2-3-7-19-15-6-4-5-12(9-15)8-13-10-14(17)11-16(13)18/h4-6,9-10,14,17H,2-3,7-8,11H2,1H3
InChIKeyPFXKWDBLVKINGB-UHFFFAOYSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-[(3-phosphanyloxyphenyl)methyl]cyclopent-2-en-1-one
CID 71196694
1-(3-butoxyphenyl)butan-2-one
CID 82161239
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
5-[(3-butoxyphenyl)methyl]-1H-pyrimidine-2,4-dione
CID 11778100
[3-(2-butoxyethoxy)phenyl]methanol
CID 61483192
(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 110539080
2-(3-octoxyphenyl)acetic acid
CID 11975056
4-[[(3-butoxyphenyl)methylamino]methyl]cyclohexan-1-amine
CID 59230604
1-butoxy-3-[2-(4-methylcyclohexyl)ethyl]benzene
CID 59545229
2-(3-octoxyphenyl)ethanol
CID 141227544

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxyphenyl)methyl]-4-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-[(3-butoxyphenyl)methyl]-4-hydroxycyclopent-2-en-1-one (CID 71201528) is 2-[(3-butoxyphenyl)methyl]-4-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-[(3-butoxyphenyl)methyl]-4-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-[(3-butoxyphenyl)methyl]-4-hydroxycyclopent-2-en-1-one is CCCCOc1cccc(CC2=CC(O)CC2=O)c1.
What is the InChIKey of 2-[(3-butoxyphenyl)methyl]-4-hydroxycyclopent-2-en-1-one?
The InChIKey is PFXKWDBLVKINGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-2-3-7-19-15-6-4-5-12(9-15)8-13-10-14(17)11-16(13)18/h4-6,9-10,14,17H,2-3,7-8,11H2,1H3.
What are the key properties of 2-[(3-butoxyphenyl)methyl]-4-hydroxycyclopent-2-en-1-one?
2-[(3-butoxyphenyl)methyl]-4-hydroxycyclopent-2-en-1-one has a molecular weight of 260.33 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxyphenyl)methyl]-4-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 71201528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).