4,5-bis(hydroxymethyl)-2-phenylcyclopent-2-en-1-one

C13H14O3 — CID 100924905

IUPAC4,5-bis(hydroxymethyl)-2-phenylcyclopent-2-en-1-one
SMILESO=C1C(c2ccccc2)=CC(CO)C1CO
InChIInChI=1S/C13H14O3/c14-7-10-6-11(13(16)12(10)8-15)9-4-2-1-3-5-9/h1-6,10,12,14-15H,7-8H2
InChIKeyAXOOLTLEEZRAFJ-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.87
Rot. Bonds3

About 4,5-bis(hydroxymethyl)-2-phenylcyclopent-2-en-1-one

4,5-bis(hydroxymethyl)-2-phenylcyclopent-2-en-1-one (PubChem CID 100924905) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4,5-bis(hydroxymethyl)-2-phenylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4,5-bis(hydroxymethyl)-2-phenylcyclopent-2-en-1-one
PubChem CID100924905
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name4,5-bis(hydroxymethyl)-2-phenylcyclopent-2-en-1-one
SMILESO=C1C(c2ccccc2)=CC(CO)C1CO
InChIInChI=1S/C13H14O3/c14-7-10-6-11(13(16)12(10)8-15)9-4-2-1-3-5-9/h1-6,10,12,14-15H,7-8H2
InChIKeyAXOOLTLEEZRAFJ-UHFFFAOYSA-N
XLogP0.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-phenylcyclopent-4-ene-1,3-dione
CID 575562
(2R)-2-(2-chloroprop-2-enyl)-4-phenyl-2H-furan-5-one
CID 164513807
(3-benzyl-5-phenylcyclopenta-1,4-dien-1-yl)benzene
CID 101419831
1,1'-biphenyl;2-hydroxyacetamide
CID 174302760
2,5-dichloro-3-phenylbenzoic acid
CID 70699464
2,4-diphenylcyclopent-2-en-1-one
CID 14147527
4-chloro-6-hydroxy-6-(hydroxymethyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 174952429
(2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane
CID 90988850
(2-methyl-3-phenylcycloprop-2-en-1-yl)methanol
CID 71325924
ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate
CID 132560560
4-phenyl-2-propan-2-yl-2H-furan-5-one
CID 10703288
2-(2,5-dioxo-3-phenylpyrrol-1-yl)acetyl chloride
CID 139626797

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(hydroxymethyl)-2-phenylcyclopent-2-en-1-one?
The IUPAC name of 4,5-bis(hydroxymethyl)-2-phenylcyclopent-2-en-1-one (CID 100924905) is 4,5-bis(hydroxymethyl)-2-phenylcyclopent-2-en-1-one.
What is the SMILES notation for 4,5-bis(hydroxymethyl)-2-phenylcyclopent-2-en-1-one?
The canonical SMILES for 4,5-bis(hydroxymethyl)-2-phenylcyclopent-2-en-1-one is O=C1C(c2ccccc2)=CC(CO)C1CO.
What is the InChIKey of 4,5-bis(hydroxymethyl)-2-phenylcyclopent-2-en-1-one?
The InChIKey is AXOOLTLEEZRAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-7-10-6-11(13(16)12(10)8-15)9-4-2-1-3-5-9/h1-6,10,12,14-15H,7-8H2.
What are the key properties of 4,5-bis(hydroxymethyl)-2-phenylcyclopent-2-en-1-one?
4,5-bis(hydroxymethyl)-2-phenylcyclopent-2-en-1-one has a molecular weight of 218.25 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(hydroxymethyl)-2-phenylcyclopent-2-en-1-one is sourced from PubChem (CID 100924905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).