4-hydroxy-4-(hydroxymethyl)-5-(4-methoxyphenyl)cyclopent-2-en-1-one

C13H14O4 — CID 163397165

IUPAC4-hydroxy-4-(hydroxymethyl)-5-(4-methoxyphenyl)cyclopent-2-en-1-one
SMILESCOc1ccc(C2C(=O)C=CC2(O)CO)cc1
InChIInChI=1S/C13H14O4/c1-17-10-4-2-9(3-5-10)12-11(15)6-7-13(12,16)8-14/h2-7,12,14,16H,8H2,1H3
InChIKeyMUBDYIMTZDTYSL-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.64
Rot. Bonds3

About 4-hydroxy-4-(hydroxymethyl)-5-(4-methoxyphenyl)cyclopent-2-en-1-one

4-hydroxy-4-(hydroxymethyl)-5-(4-methoxyphenyl)cyclopent-2-en-1-one (PubChem CID 163397165) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-hydroxy-4-(hydroxymethyl)-5-(4-methoxyphenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-4-(hydroxymethyl)-5-(4-methoxyphenyl)cyclopent-2-en-1-one
PubChem CID163397165
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name4-hydroxy-4-(hydroxymethyl)-5-(4-methoxyphenyl)cyclopent-2-en-1-one
SMILESCOc1ccc(C2C(=O)C=CC2(O)CO)cc1
InChIInChI=1S/C13H14O4/c1-17-10-4-2-9(3-5-10)12-11(15)6-7-13(12,16)8-14/h2-7,12,14,16H,8H2,1H3
InChIKeyMUBDYIMTZDTYSL-UHFFFAOYSA-N
XLogP0.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(hydroxymethyl)-2-(4-methoxyphenyl)cyclopropyl]methanol
CID 121001967
[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methanol
CID 12987112
(4-methoxyphenyl)methanol
CID 7738
dimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate
CID 10876346
2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
CID 174158364
3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234
[(1R,2R,3S)-2-(4-methoxyphenyl)-3-phenylcyclopropyl]methanol
CID 177492101
[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)iodanium
CID 87105153
2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82133438
(4-methoxyphenyl)methanol;nitric acid
CID 71402449
(1R,2S,3S)-1-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858964
2-ethyl-3-(4-methoxyphenyl)-2-methylcyclobutan-1-one
CID 81416060

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(hydroxymethyl)-5-(4-methoxyphenyl)cyclopent-2-en-1-one?
The IUPAC name of 4-hydroxy-4-(hydroxymethyl)-5-(4-methoxyphenyl)cyclopent-2-en-1-one (CID 163397165) is 4-hydroxy-4-(hydroxymethyl)-5-(4-methoxyphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 4-hydroxy-4-(hydroxymethyl)-5-(4-methoxyphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 4-hydroxy-4-(hydroxymethyl)-5-(4-methoxyphenyl)cyclopent-2-en-1-one is COc1ccc(C2C(=O)C=CC2(O)CO)cc1.
What is the InChIKey of 4-hydroxy-4-(hydroxymethyl)-5-(4-methoxyphenyl)cyclopent-2-en-1-one?
The InChIKey is MUBDYIMTZDTYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-17-10-4-2-9(3-5-10)12-11(15)6-7-13(12,16)8-14/h2-7,12,14,16H,8H2,1H3.
What are the key properties of 4-hydroxy-4-(hydroxymethyl)-5-(4-methoxyphenyl)cyclopent-2-en-1-one?
4-hydroxy-4-(hydroxymethyl)-5-(4-methoxyphenyl)cyclopent-2-en-1-one has a molecular weight of 234.25 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(hydroxymethyl)-5-(4-methoxyphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 163397165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).