4-[3-[(5E,8E,11E)-tetradeca-5,8,11-trienyl]oxiran-2-yl]butanoic acid

C20H32O3 — CID 100914605

IUPAC4-[3-[(5E,8E,11E)-tetradeca-5,8,11-trienyl]oxiran-2-yl]butanoic acid
SMILESCC/C=C/C/C=C/C/C=C/CCCCC1OC1CCCC(=O)O
InChIInChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h3-4,6-7,9-10,18-19H,2,5,8,11-17H2,1H3,(H,21,22)/b4-3+,7-6+,10-9+
InChIKeyYEEANMSYMOQTBO-IUQGRGSQSA-N
MW320.47 g/mol
LogP5.43
Rot. Bonds14

About 4-[3-[(5E,8E,11E)-tetradeca-5,8,11-trienyl]oxiran-2-yl]butanoic acid

4-[3-[(5E,8E,11E)-tetradeca-5,8,11-trienyl]oxiran-2-yl]butanoic acid (PubChem CID 100914605) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 4-[3-[(5E,8E,11E)-tetradeca-5,8,11-trienyl]oxiran-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[(5E,8E,11E)-tetradeca-5,8,11-trienyl]oxiran-2-yl]butanoic acid
PubChem CID100914605
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name4-[3-[(5E,8E,11E)-tetradeca-5,8,11-trienyl]oxiran-2-yl]butanoic acid
SMILESCC/C=C/C/C=C/C/C=C/CCCCC1OC1CCCC(=O)O
InChIInChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h3-4,6-7,9-10,18-19H,2,5,8,11-17H2,1H3,(H,21,22)/b4-3+,7-6+,10-9+
InChIKeyYEEANMSYMOQTBO-IUQGRGSQSA-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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Related Compounds

7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid
CID 100914604
(5Z,8Z)-10-[(2R,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 93024524
(5E,8E,11E)-13-[(2S,3R)-3-[(E)-pent-2-enyl]oxiran-2-yl]trideca-5,8,11-trienoic acid
CID 125383897
4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
CID 139362465
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
CID 35026353
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
henicosa-15,18-dienoic acid
CID 169277369
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5E,8E,11E)-tetradeca-5,8,11-trienyl]oxiran-2-yl]butanoic acid?
The IUPAC name of 4-[3-[(5E,8E,11E)-tetradeca-5,8,11-trienyl]oxiran-2-yl]butanoic acid (CID 100914605) is 4-[3-[(5E,8E,11E)-tetradeca-5,8,11-trienyl]oxiran-2-yl]butanoic acid.
What is the SMILES notation for 4-[3-[(5E,8E,11E)-tetradeca-5,8,11-trienyl]oxiran-2-yl]butanoic acid?
The canonical SMILES for 4-[3-[(5E,8E,11E)-tetradeca-5,8,11-trienyl]oxiran-2-yl]butanoic acid is CC/C=C/C/C=C/C/C=C/CCCCC1OC1CCCC(=O)O.
What is the InChIKey of 4-[3-[(5E,8E,11E)-tetradeca-5,8,11-trienyl]oxiran-2-yl]butanoic acid?
The InChIKey is YEEANMSYMOQTBO-IUQGRGSQSA-N. The full InChI is InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h3-4,6-7,9-10,18-19H,2,5,8,11-17H2,1H3,(H,21,22)/b4-3+,7-6+,10-9+.
What are the key properties of 4-[3-[(5E,8E,11E)-tetradeca-5,8,11-trienyl]oxiran-2-yl]butanoic acid?
4-[3-[(5E,8E,11E)-tetradeca-5,8,11-trienyl]oxiran-2-yl]butanoic 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 4-[3-[(5E,8E,11E)-tetradeca-5,8,11-trienyl]oxiran-2-yl]butanoic acid is sourced from PubChem (CID 100914605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).