4,5-dihydroxy-1-phenylmethoxypent-1-en-3-one

C12H14O4 — CID 141190151

IUPAC4,5-dihydroxy-1-phenylmethoxypent-1-en-3-one
SMILESO=C(C=COCc1ccccc1)C(O)CO
InChIInChI=1S/C12H14O4/c13-8-12(15)11(14)6-7-16-9-10-4-2-1-3-5-10/h1-7,12-13,15H,8-9H2
InChIKeyMALMSNRBGAIAQT-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.64
Rot. Bonds6

About 4,5-dihydroxy-1-phenylmethoxypent-1-en-3-one

4,5-dihydroxy-1-phenylmethoxypent-1-en-3-one (PubChem CID 141190151) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4,5-dihydroxy-1-phenylmethoxypent-1-en-3-one.

Molecular Properties

Compound Name4,5-dihydroxy-1-phenylmethoxypent-1-en-3-one
PubChem CID141190151
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4,5-dihydroxy-1-phenylmethoxypent-1-en-3-one
SMILESO=C(C=COCc1ccccc1)C(O)CO
InChIInChI=1S/C12H14O4/c13-8-12(15)11(14)6-7-16-9-10-4-2-1-3-5-10/h1-7,12-13,15H,8-9H2
InChIKeyMALMSNRBGAIAQT-UHFFFAOYSA-N
XLogP0.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-phenylmethoxybut-3-en-2-one
CID 5368274
(E)-3-phenylmethoxyprop-2-enoyl chloride
CID 638415
(E)-1-phenylmethoxyoct-1-en-3-one
CID 70102964
(E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one
CID 11053414
1,1,1-trifluoro-5-phenylmethoxypent-4-en-2-ol
CID 57246674
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
prop-2-enyl 2-hydroxy-3-phenylmethoxypropanoate
CID 67804121
3-phenylmethoxyprop-2-enylsilane
CID 173015897
[(E)-3-fluoroprop-1-enoxy]methylbenzene
CID 143459033
benzyl 2-amino-2-hydroxyacetate
CID 123342440

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-1-phenylmethoxypent-1-en-3-one?
The IUPAC name of 4,5-dihydroxy-1-phenylmethoxypent-1-en-3-one (CID 141190151) is 4,5-dihydroxy-1-phenylmethoxypent-1-en-3-one.
What is the SMILES notation for 4,5-dihydroxy-1-phenylmethoxypent-1-en-3-one?
The canonical SMILES for 4,5-dihydroxy-1-phenylmethoxypent-1-en-3-one is O=C(C=COCc1ccccc1)C(O)CO.
What is the InChIKey of 4,5-dihydroxy-1-phenylmethoxypent-1-en-3-one?
The InChIKey is MALMSNRBGAIAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c13-8-12(15)11(14)6-7-16-9-10-4-2-1-3-5-10/h1-7,12-13,15H,8-9H2.
What are the key properties of 4,5-dihydroxy-1-phenylmethoxypent-1-en-3-one?
4,5-dihydroxy-1-phenylmethoxypent-1-en-3-one has a molecular weight of 222.24 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-1-phenylmethoxypent-1-en-3-one is sourced from PubChem (CID 141190151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).