(5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid

C20H32O3 — CID 5353279

IUPAC(5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid
SMILESCCCCCC1OC1C/C=C/C/C=C/C/C=C/CCCC(=O)O
InChIInChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4+,9-7+,13-10+
InChIKeyJBSCUHKPLGKXKH-JFGLUDJCSA-N
MW320.47 g/mol
LogP5.43
Rot. Bonds14

About (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid

(5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid (PubChem CID 5353279) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid.

Molecular Properties

Compound Name(5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid
PubChem CID5353279
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid
SMILESCCCCCC1OC1C/C=C/C/C=C/C/C=C/CCCC(=O)O
InChIInChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4+,9-7+,13-10+
InChIKeyJBSCUHKPLGKXKH-JFGLUDJCSA-N
XLogP5.43
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.43
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid?
The IUPAC name of (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid (CID 5353279) is (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid.
What is the SMILES notation for (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid?
The canonical SMILES for (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid is CCCCCC1OC1C/C=C/C/C=C/C/C=C/CCCC(=O)O.
What is the InChIKey of (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid?
The InChIKey is JBSCUHKPLGKXKH-JFGLUDJCSA-N. The full InChI is InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4+,9-7+,13-10+.
What are the key properties of (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid?
(5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid has a molecular weight of 320.47 g/mol, XLogP of 5.43, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid is sourced from PubChem (CID 5353279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).