methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate

C21H36O3 — CID 90971635

IUPACmethyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate
SMILESCCC1OC1CC=CCCCCC=CCCCCCCC(=O)OC
InChIInChI=1S/C21H36O3/c1-3-19-20(24-19)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(22)23-2/h4,6,13,15,19-20H,3,5,7-12,14,16-18H2,1-2H3
InChIKeyWGXZRSPKSVNPGO-UHFFFAOYSA-N
MW336.52 g/mol
LogP5.74
Rot. Bonds15

About methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate

methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate (PubChem CID 90971635) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate.

Molecular Properties

Compound Namemethyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate
PubChem CID90971635
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Namemethyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate
SMILESCCC1OC1CC=CCCCCC=CCCCCCCC(=O)OC
InChIInChI=1S/C21H36O3/c1-3-19-20(24-19)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(22)23-2/h4,6,13,15,19-20H,3,5,7-12,14,16-18H2,1-2H3
InChIKeyWGXZRSPKSVNPGO-UHFFFAOYSA-N
XLogP5.74
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.74
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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Related Compounds

methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate
CID 78382159
methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate
CID 87560636
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 (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
CID 125183159
(9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid
CID 14212253
methyl (Z)-octadec-15-enoate
CID 12963319
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate
CID 53309116
11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid
CID 123663890
methyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 13049246
methyl (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate
CID 10980271
methyl 11-hydroxy-11-(3-pent-2-enyloxiran-2-yl)undec-10-enoate
CID 162800895

Frequently Asked Questions

What is the IUPAC name of methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate?
The IUPAC name of methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate (CID 90971635) is methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate.
What is the SMILES notation for methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate?
The canonical SMILES for methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate is CCC1OC1CC=CCCCCC=CCCCCCCC(=O)OC.
What is the InChIKey of methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate?
The InChIKey is WGXZRSPKSVNPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-3-19-20(24-19)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(22)23-2/h4,6,13,15,19-20H,3,5,7-12,14,16-18H2,1-2H3.
What are the key properties of methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate?
methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate has a molecular weight of 336.52 g/mol, XLogP of 5.74, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate is sourced from PubChem (CID 90971635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).