4-[(2S,3R)-3-[(1E,3E,5Z,8Z,10E,12S)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid

C20H28O4 — CID 52921895

IUPAC4-[(2S,3R)-3-[(1E,3E,5Z,8Z,10E,12S)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid
SMILESCC[C@H](O)/C=C/C=C\C/C=C\C=C\C=C\[C@H]1O[C@H]1CCCC(=O)O
InChIInChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/b5-3-,8-6-,9-7+,13-10+,14-11+/t17-,18+,19-/m0/s1
InChIKeyZPAJZAMPZXISSE-RXTGXWMYSA-N
MW332.44 g/mol
LogP3.95
Rot. Bonds12

About 4-[(2S,3R)-3-[(1E,3E,5Z,8Z,10E,12S)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid

4-[(2S,3R)-3-[(1E,3E,5Z,8Z,10E,12S)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid (PubChem CID 52921895) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-[(2S,3R)-3-[(1E,3E,5Z,8Z,10E,12S)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2S,3R)-3-[(1E,3E,5Z,8Z,10E,12S)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid
PubChem CID52921895
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name4-[(2S,3R)-3-[(1E,3E,5Z,8Z,10E,12S)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid
SMILESCC[C@H](O)/C=C/C=C\C/C=C\C=C\C=C\[C@H]1O[C@H]1CCCC(=O)O
InChIInChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/b5-3-,8-6-,9-7+,13-10+,14-11+/t17-,18+,19-/m0/s1
InChIKeyZPAJZAMPZXISSE-RXTGXWMYSA-N
XLogP3.95
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-3-[(1E,3E,5Z,8Z,10E,12S)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid?
The IUPAC name of 4-[(2S,3R)-3-[(1E,3E,5Z,8Z,10E,12S)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid (CID 52921895) is 4-[(2S,3R)-3-[(1E,3E,5Z,8Z,10E,12S)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid.
What is the SMILES notation for 4-[(2S,3R)-3-[(1E,3E,5Z,8Z,10E,12S)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid?
The canonical SMILES for 4-[(2S,3R)-3-[(1E,3E,5Z,8Z,10E,12S)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid is CC[C@H](O)/C=C/C=C\C/C=C\C=C\C=C\[C@H]1O[C@H]1CCCC(=O)O.
What is the InChIKey of 4-[(2S,3R)-3-[(1E,3E,5Z,8Z,10E,12S)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid?
The InChIKey is ZPAJZAMPZXISSE-RXTGXWMYSA-N. The full InChI is InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/b5-3-,8-6-,9-7+,13-10+,14-11+/t17-,18+,19-/m0/s1.
What are the key properties of 4-[(2S,3R)-3-[(1E,3E,5Z,8Z,10E,12S)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid?
4-[(2S,3R)-3-[(1E,3E,5Z,8Z,10E,12S)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid has a molecular weight of 332.44 g/mol, XLogP of 3.95, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-3-[(1E,3E,5Z,8Z,10E,12S)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid is sourced from PubChem (CID 52921895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).