methyl octadeca-6,9,12,15-tetraenoate

C19H30O2 — CID 53394470

IUPACmethyl octadeca-6,9,12,15-tetraenoate
SMILESCCC=CCC=CCC=CCC=CCCCCC(=O)OC
InChIInChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11,13-14H,3,6,9,12,15-18H2,1-2H3
InChIKeyBIRKCHKCDPCDEG-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.52
Rot. Bonds12

About methyl octadeca-6,9,12,15-tetraenoate

methyl octadeca-6,9,12,15-tetraenoate (PubChem CID 53394470) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is methyl octadeca-6,9,12,15-tetraenoate.

Molecular Properties

Compound Namemethyl octadeca-6,9,12,15-tetraenoate
PubChem CID53394470
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Namemethyl octadeca-6,9,12,15-tetraenoate
SMILESCCC=CCC=CCC=CCC=CCCCCC(=O)OC
InChIInChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11,13-14H,3,6,9,12,15-18H2,1-2H3
InChIKeyBIRKCHKCDPCDEG-UHFFFAOYSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Gamma-Linolenic acid
CID 5280933
Ethyl Oleate
CID 5363269
Methyl Oleate
CID 5364509
Methyl linoleate
CID 5284421
Butyl Oleate
CID 5354342
Stearidonic Acid
CID 5312508
Oxacycloheptadec-8-en-2-one, (8Z)-
CID 5365703
Ethyl linolenate
CID 5367460
Oleic acid, ion(1-)
CID 5460221
Icosapent Ethyl
CID 9831415
3-Hexenyl hexanoate, (3Z)-
CID 5352543
Isoambrettolide, (Z)-
CID 5355293

Frequently Asked Questions

What is the IUPAC name of methyl octadeca-6,9,12,15-tetraenoate?
The IUPAC name of methyl octadeca-6,9,12,15-tetraenoate (CID 53394470) is methyl octadeca-6,9,12,15-tetraenoate.
What is the SMILES notation for methyl octadeca-6,9,12,15-tetraenoate?
The canonical SMILES for methyl octadeca-6,9,12,15-tetraenoate is CCC=CCC=CCC=CCC=CCCCCC(=O)OC.
What is the InChIKey of methyl octadeca-6,9,12,15-tetraenoate?
The InChIKey is BIRKCHKCDPCDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11,13-14H,3,6,9,12,15-18H2,1-2H3.
What are the key properties of methyl octadeca-6,9,12,15-tetraenoate?
methyl octadeca-6,9,12,15-tetraenoate has a molecular weight of 290.45 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 53394470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).