(5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid

C20H30O3 — CID 52921883

IUPAC(5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid
SMILESCCCCC[C@@H]1O[C@H]1/C=C/C=C/C=C\C/C=C\CCCC(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/b6-4-,9-7-,10-8+,16-13+/t18-,19-/m0/s1
InChIKeyURDQSJSEGRMOIT-FDMWOPBLSA-N
MW318.46 g/mol
LogP5.20
Rot. Bonds13

About (5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid

(5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid (PubChem CID 52921883) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid.

Molecular Properties

Compound Name(5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid
PubChem CID52921883
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid
SMILESCCCCC[C@@H]1O[C@H]1/C=C/C=C/C=C\C/C=C\CCCC(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/b6-4-,9-7-,10-8+,16-13+/t18-,19-/m0/s1
InChIKeyURDQSJSEGRMOIT-FDMWOPBLSA-N
XLogP5.20
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid with MolForge

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Related Compounds

Vernolic acid
CID 5356421
14,15-epoxy-5Z,8Z,11Z-eicosatrienoic acid
CID 5283205
9(10)-EpOME
CID 6246154
Leukotriene A4
CID 5280383
14(S),15(R)-Epoxy-(5Z,8Z,11Z)-eicosatrienoic acid
CID 5283201
14,15-Epoxy-5,8,11-eicosatrienoic acid
CID 5353279
9(10)-Epoxy-12Z-octadecenoic acid
CID 12097313
12(13)Ep-9-KODE
CID 5283007
9,10-Epoxy-13-oxo-11-octadecenoic acid
CID 5283017
Leukotoxin
CID 1929
15H-11,12-Eeta
CID 11954042
14,15-Ep-11-HETrE
CID 11954058

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid?
The IUPAC name of (5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid (CID 52921883) is (5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid.
What is the SMILES notation for (5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid?
The canonical SMILES for (5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid is CCCCC[C@@H]1O[C@H]1/C=C/C=C/C=C\C/C=C\CCCC(=O)O.
What is the InChIKey of (5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid?
The InChIKey is URDQSJSEGRMOIT-FDMWOPBLSA-N. The full InChI is InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/b6-4-,9-7-,10-8+,16-13+/t18-,19-/m0/s1.
What are the key properties of (5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid?
(5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid has a molecular weight of 318.46 g/mol, XLogP of 5.20, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid is sourced from PubChem (CID 52921883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).