methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate

C19H32O3 — CID 78382159

IUPACmethyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate
SMILESCCC1OC1CC=CCC=CCCCCCCCC(=O)OC
InChIInChI=1S/C19H32O3/c1-3-17-18(22-17)15-13-11-9-7-5-4-6-8-10-12-14-16-19(20)21-2/h5,7,11,13,17-18H,3-4,6,8-10,12,14-16H2,1-2H3
InChIKeyWXOURJJDULGFAF-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.96
Rot. Bonds13

About methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate

methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate (PubChem CID 78382159) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate.

Molecular Properties

Compound Namemethyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate
PubChem CID78382159
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Namemethyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate
SMILESCCC1OC1CC=CCC=CCCCCCCCC(=O)OC
InChIInChI=1S/C19H32O3/c1-3-17-18(22-17)15-13-11-9-7-5-4-6-8-10-12-14-16-19(20)21-2/h5,7,11,13,17-18H,3-4,6,8-10,12,14-16H2,1-2H3
InChIKeyWXOURJJDULGFAF-UHFFFAOYSA-N
XLogP4.96
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.96
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'}

Analyze methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate with MolForge

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Related Compounds

methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate
CID 90971635
methyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
CID 125183159
methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate
CID 87560636
(9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid
CID 14212253
methyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 13049246
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methanamine;methyl (5Z,11Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,11-dienoate;methyl 16-(3-ethyloxiran-2-yl)hexadecanoate;methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-5-enoate;methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-11-enoate;molecular oxygen
CID 157123648
methyl dodeca-6,9-dienoate
CID 123311078
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl octadeca-6,9-dienoate
CID 549027
methyl hexadeca-9,12-dienoate
CID 549033

Frequently Asked Questions

What is the IUPAC name of methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate?
The IUPAC name of methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate (CID 78382159) is methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate.
What is the SMILES notation for methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate?
The canonical SMILES for methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate is CCC1OC1CC=CCC=CCCCCCCCC(=O)OC.
What is the InChIKey of methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate?
The InChIKey is WXOURJJDULGFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-3-17-18(22-17)15-13-11-9-7-5-4-6-8-10-12-14-16-19(20)21-2/h5,7,11,13,17-18H,3-4,6,8-10,12,14-16H2,1-2H3.
What are the key properties of methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate?
methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate has a molecular weight of 308.46 g/mol, XLogP of 4.96, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate is sourced from PubChem (CID 78382159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).