4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate

C20H31O3- — CID 119058158

IUPAC4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=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/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-
InChIKeyVBQNSZQZRAGRIX-QNEBEIHSSA-M
MW319.47 g/mol
LogP4.09
Rot. Bonds14

About 4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate

4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate (PubChem CID 119058158) has the molecular formula C20H31O3- and a molecular weight of 319.47 g/mol. Its IUPAC name is 4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate.

Molecular Properties

Compound Name4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate
PubChem CID119058158
Molecular FormulaC20H31O3-
Molecular Weight319.47 g/mol
Exact Mass319.23
IUPAC Name4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=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/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-
InChIKeyVBQNSZQZRAGRIX-QNEBEIHSSA-M
XLogP4.09
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate?
The IUPAC name of 4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate (CID 119058158) is 4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate.
What is the SMILES notation for 4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate?
The canonical SMILES for 4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate is CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)[O-].
What is the InChIKey of 4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate?
The InChIKey is VBQNSZQZRAGRIX-QNEBEIHSSA-M. 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/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-.
What are the key properties of 4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate?
4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate has a molecular weight of 319.47 g/mol, XLogP of 4.09, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate is sourced from PubChem (CID 119058158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).