(3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid

C13H14O4 — CID 97456126

IUPAC(3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid
SMILESC=CCOC(=O)[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C13H14O4/c1-2-8-17-13(16)11(9-12(14)15)10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H,14,15)/t11-/m1/s1
InChIKeyCMNDWLHGOLOEAA-LLVKDONJSA-N
MW234.25 g/mol
LogP1.97
Rot. Bonds6

About (3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid

(3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid (PubChem CID 97456126) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid.

Molecular Properties

Compound Name(3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid
PubChem CID97456126
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid
SMILESC=CCOC(=O)[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C13H14O4/c1-2-8-17-13(16)11(9-12(14)15)10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H,14,15)/t11-/m1/s1
InChIKeyCMNDWLHGOLOEAA-LLVKDONJSA-N
XLogP1.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
2-phenylbutanedioic acid
CID 161009404
europium;tris(2-phenylbutanedioic acid)
CID 156846982
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
2,2-diphenylacetic acid;3-prop-2-enoxyprop-1-ene
CID 174460969
4,6-diphenylnona-1,8-dien-5-one
CID 69419927
(3S)-3-phenylpent-4-enoic acid
CID 92981953
3-phenyl-3-(1-prop-2-enoxycarbonylpiperidin-4-yl)propanoic acid
CID 167722036
prop-2-enyl (E)-4-cyano-2-(4-nitrophenyl)-5-phenylpent-4-enoate
CID 177485043
(3R)-3-amino-4-oxo-4-prop-2-enoxybutanoic acid
CID 142645674
bis(prop-2-enyl) 2-[3-(4-carbamoylphenyl)-3-oxo-1-phenylpropyl]propanedioate
CID 10598998
4-oxo-3-phenyl-5-sulfanylpentanoic acid
CID 57219313

Frequently Asked Questions

What is the IUPAC name of (3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid?
The IUPAC name of (3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid (CID 97456126) is (3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid.
What is the SMILES notation for (3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid?
The canonical SMILES for (3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid is C=CCOC(=O)[C@H](CC(=O)O)c1ccccc1.
What is the InChIKey of (3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid?
The InChIKey is CMNDWLHGOLOEAA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14O4/c1-2-8-17-13(16)11(9-12(14)15)10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H,14,15)/t11-/m1/s1.
What are the key properties of (3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid?
(3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid is sourced from PubChem (CID 97456126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).