methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate

C21H34O3 — CID 6087757

IUPACmethyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate
SMILESCCCCCCCC/C=C/C=C/C=C/C1OC1CCCC(=O)OC
InChIInChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h10-14,16,19-20H,3-9,15,17-18H2,1-2H3/b11-10+,13-12+,16-14+
InChIKeyYOAQIJHBMIIBJM-WEKMHBLESA-N
MW334.50 g/mol
LogP5.52
Rot. Bonds14

About methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate

methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate (PubChem CID 6087757) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate
PubChem CID6087757
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Namemethyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate
SMILESCCCCCCCC/C=C/C=C/C=C/C1OC1CCCC(=O)OC
InChIInChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h10-14,16,19-20H,3-9,15,17-18H2,1-2H3/b11-10+,13-12+,16-14+
InChIKeyYOAQIJHBMIIBJM-WEKMHBLESA-N
XLogP5.52
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate with MolForge

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Related Compounds

methyl 4-[(2S)-3-[(1E,3E,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
CID 50987889
(2R,3R)-2-butyl-3-tetradeca-1,3,5-trienyloxirane
CID 54182229
methyl (9E,11E,13E)-octadeca-9,11,13-trienoate
CID 6433658
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172
methyl hexadeca-9,11-dienoate
CID 71381501
methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
methyl 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoate
CID 156679660
methyl 2,3-dideuterio-4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-8,9-dideuteriotetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
CID 101140805
methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate
CID 11976915
dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
sodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid
CID 173420719

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate?
The IUPAC name of methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate (CID 6087757) is methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate.
What is the SMILES notation for methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate?
The canonical SMILES for methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate is CCCCCCCC/C=C/C=C/C=C/C1OC1CCCC(=O)OC.
What is the InChIKey of methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate?
The InChIKey is YOAQIJHBMIIBJM-WEKMHBLESA-N. The full InChI is InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h10-14,16,19-20H,3-9,15,17-18H2,1-2H3/b11-10+,13-12+,16-14+.
What are the key properties of methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate?
methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate has a molecular weight of 334.50 g/mol, XLogP of 5.52, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate is sourced from PubChem (CID 6087757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).