methyl 3-[3-[(2Z,5Z,8Z,11Z,14Z)-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate

C23H34O3 — CID 14428012

IUPACmethyl 3-[3-[(2Z,5Z,8Z,11Z,14Z)-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CCC(=O)OC
InChIInChI=1S/C23H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(26-21)19-20-23(24)25-2/h4-5,7-8,10-11,13-14,16-17,21-22H,3,6,9,12,15,18-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyWBYKJDXNMZXEMM-JEBPEJKESA-N
MW358.52 g/mol
LogP5.85
Rot. Bonds14

About methyl 3-[3-[(2Z,5Z,8Z,11Z,14Z)-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate

methyl 3-[3-[(2Z,5Z,8Z,11Z,14Z)-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate (PubChem CID 14428012) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is methyl 3-[3-[(2Z,5Z,8Z,11Z,14Z)-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(2Z,5Z,8Z,11Z,14Z)-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate
PubChem CID14428012
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Namemethyl 3-[3-[(2Z,5Z,8Z,11Z,14Z)-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CCC(=O)OC
InChIInChI=1S/C23H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(26-21)19-20-23(24)25-2/h4-5,7-8,10-11,13-14,16-17,21-22H,3,6,9,12,15,18-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyWBYKJDXNMZXEMM-JEBPEJKESA-N
XLogP5.85
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 methyl 3-[3-[(2Z,5Z,8Z,11Z,14Z)-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate?
The IUPAC name of methyl 3-[3-[(2Z,5Z,8Z,11Z,14Z)-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate (CID 14428012) is methyl 3-[3-[(2Z,5Z,8Z,11Z,14Z)-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[(2Z,5Z,8Z,11Z,14Z)-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate?
The canonical SMILES for methyl 3-[3-[(2Z,5Z,8Z,11Z,14Z)-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CCC(=O)OC.
What is the InChIKey of methyl 3-[3-[(2Z,5Z,8Z,11Z,14Z)-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate?
The InChIKey is WBYKJDXNMZXEMM-JEBPEJKESA-N. The full InChI is InChI=1S/C23H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(26-21)19-20-23(24)25-2/h4-5,7-8,10-11,13-14,16-17,21-22H,3,6,9,12,15,18-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-.
What are the key properties of methyl 3-[3-[(2Z,5Z,8Z,11Z,14Z)-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate?
methyl 3-[3-[(2Z,5Z,8Z,11Z,14Z)-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate has a molecular weight of 358.52 g/mol, XLogP of 5.85, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(2Z,5Z,8Z,11Z,14Z)-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate is sourced from PubChem (CID 14428012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).