2-hydroxy-4-oxo-3-pentan-2-yloxy-4-phenylbut-2-enoic acid

C15H18O5 — CID 154270063

IUPAC2-hydroxy-4-oxo-3-pentan-2-yloxy-4-phenylbut-2-enoic acid
SMILESCCCC(C)OC(C(=O)c1ccccc1)=C(O)C(=O)O
InChIInChI=1S/C15H18O5/c1-3-7-10(2)20-14(13(17)15(18)19)12(16)11-8-5-4-6-9-11/h4-6,8-10,17H,3,7H2,1-2H3,(H,18,19)
InChIKeyUTWDGFVRHVFZEX-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.93
Rot. Bonds7

About 2-hydroxy-4-oxo-3-pentan-2-yloxy-4-phenylbut-2-enoic acid

2-hydroxy-4-oxo-3-pentan-2-yloxy-4-phenylbut-2-enoic acid (PubChem CID 154270063) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-hydroxy-4-oxo-3-pentan-2-yloxy-4-phenylbut-2-enoic acid.

Molecular Properties

Compound Name2-hydroxy-4-oxo-3-pentan-2-yloxy-4-phenylbut-2-enoic acid
PubChem CID154270063
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name2-hydroxy-4-oxo-3-pentan-2-yloxy-4-phenylbut-2-enoic acid
SMILESCCCC(C)OC(C(=O)c1ccccc1)=C(O)C(=O)O
InChIInChI=1S/C15H18O5/c1-3-7-10(2)20-14(13(17)15(18)19)12(16)11-8-5-4-6-9-11/h4-6,8-10,17H,3,7H2,1-2H3,(H,18,19)
InChIKeyUTWDGFVRHVFZEX-UHFFFAOYSA-N
XLogP2.93
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.93
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

[(2S)-pentan-2-yl] benzoate
CID 101019298
(E)-2-ethoxy-1,3,4-triphenylbut-2-ene-1,4-dione
CID 23651793
1-hydroxybutyl benzoate
CID 23042733
2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate
CID 6423658
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485
(4-benzoyloxy-3-propylhexan-2-yl) benzoate
CID 172556905
6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate
CID 90415465
5-benzoyloxyheptan-2-yl benzoate
CID 21302116
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate
CID 141062624
2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate
CID 6424024

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-oxo-3-pentan-2-yloxy-4-phenylbut-2-enoic acid?
The IUPAC name of 2-hydroxy-4-oxo-3-pentan-2-yloxy-4-phenylbut-2-enoic acid (CID 154270063) is 2-hydroxy-4-oxo-3-pentan-2-yloxy-4-phenylbut-2-enoic acid.
What is the SMILES notation for 2-hydroxy-4-oxo-3-pentan-2-yloxy-4-phenylbut-2-enoic acid?
The canonical SMILES for 2-hydroxy-4-oxo-3-pentan-2-yloxy-4-phenylbut-2-enoic acid is CCCC(C)OC(C(=O)c1ccccc1)=C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-4-oxo-3-pentan-2-yloxy-4-phenylbut-2-enoic acid?
The InChIKey is UTWDGFVRHVFZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-7-10(2)20-14(13(17)15(18)19)12(16)11-8-5-4-6-9-11/h4-6,8-10,17H,3,7H2,1-2H3,(H,18,19).
What are the key properties of 2-hydroxy-4-oxo-3-pentan-2-yloxy-4-phenylbut-2-enoic acid?
2-hydroxy-4-oxo-3-pentan-2-yloxy-4-phenylbut-2-enoic acid has a molecular weight of 278.30 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-oxo-3-pentan-2-yloxy-4-phenylbut-2-enoic acid is sourced from PubChem (CID 154270063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).