5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enoic acid

C15H18O4 — CID 54192289

IUPAC5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enoic acid
SMILESCC(C(O)CC=CC(=O)O)C1OC1c1ccccc1
InChIInChI=1S/C15H18O4/c1-10(12(16)8-5-9-13(17)18)14-15(19-14)11-6-3-2-4-7-11/h2-7,9-10,12,14-16H,8H2,1H3,(H,17,18)
InChIKeyPJJFTDVMXPBQRH-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.15
Rot. Bonds6

About 5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enoic acid

5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enoic acid (PubChem CID 54192289) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enoic acid.

Molecular Properties

Compound Name5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enoic acid
PubChem CID54192289
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enoic acid
SMILESCC(C(O)CC=CC(=O)O)C1OC1c1ccccc1
InChIInChI=1S/C15H18O4/c1-10(12(16)8-5-9-13(17)18)14-15(19-14)11-6-3-2-4-7-11/h2-7,9-10,12,14-16H,8H2,1H3,(H,17,18)
InChIKeyPJJFTDVMXPBQRH-UHFFFAOYSA-N
XLogP2.15
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-[(2R,3S)-3-phenyloxiran-2-yl]hex-5-en-3-ol
CID 135446200
6-(3-phenyloxiran-2-yl)heptane-2,2,5-triol
CID 139803227
[(2S,3R)-3-phenyloxiran-2-yl]methanediol
CID 15197389
(1R,3R)-3-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]pent-4-en-1-ol
CID 46863006
(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-en-1-ol
CID 10631104
3-(5-phenyl-2,5-dihydrofuran-2-yl)prop-2-enoic acid
CID 70199150
[(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate
CID 135903539
1-(3-phenyloxiran-2-yl)pentan-1-ol
CID 12642701
(2Z,5S,6E)-5-hydroxy-7-phenylhepta-2,6-dienoic acid
CID 162860051
6,7-dihydroxy-7-phenylhept-3-en-2-one
CID 142690833
(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethanol
CID 10989251
(3R)-N-methyl-3-phenyl-3-[(2S,3S)-3-phenyloxiran-2-yl]propanamide
CID 71653947

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enoic acid?
The IUPAC name of 5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enoic acid (CID 54192289) is 5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enoic acid.
What is the SMILES notation for 5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enoic acid?
The canonical SMILES for 5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enoic acid is CC(C(O)CC=CC(=O)O)C1OC1c1ccccc1.
What is the InChIKey of 5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enoic acid?
The InChIKey is PJJFTDVMXPBQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-10(12(16)8-5-9-13(17)18)14-15(19-14)11-6-3-2-4-7-11/h2-7,9-10,12,14-16H,8H2,1H3,(H,17,18).
What are the key properties of 5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enoic acid?
5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enoic acid is sourced from PubChem (CID 54192289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).