methyl (3E,6E)-octadeca-3,6-dienoate

C19H34O2 — CID 14122947

IUPACmethyl (3E,6E)-octadeca-3,6-dienoate
SMILESCCCCCCCCCCC/C=C/C/C=C/CC(=O)OC
InChIInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h13-14,16-17H,3-12,15,18H2,1-2H3/b14-13+,17-16+
InChIKeySYQAHFZBZKXGFT-VLDVYECUSA-N
MW294.48 g/mol
LogP5.97
Rot. Bonds14

About methyl (3E,6E)-octadeca-3,6-dienoate

methyl (3E,6E)-octadeca-3,6-dienoate (PubChem CID 14122947) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is methyl (3E,6E)-octadeca-3,6-dienoate.

Molecular Properties

Compound Namemethyl (3E,6E)-octadeca-3,6-dienoate
PubChem CID14122947
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Namemethyl (3E,6E)-octadeca-3,6-dienoate
SMILESCCCCCCCCCCC/C=C/C/C=C/CC(=O)OC
InChIInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h13-14,16-17H,3-12,15,18H2,1-2H3/b14-13+,17-16+
InChIKeySYQAHFZBZKXGFT-VLDVYECUSA-N
XLogP5.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.97
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

methyl (Z)-hexadec-3-enoate
CID 91746830
methyl tridec-3-enoate
CID 72597559
methyl octadeca-6,9-dienoate
CID 549027
methyl icosa-8,11,14-trienoate
CID 519411
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
methyl (7Z,11Z,14Z)-icosa-7,11,14-trienoate
CID 91694374
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride
CID 162316575
methyl (3E,6E)-deca-3,6-dienoate
CID 18319379
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579
methyl (4Z,7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z)-tetratriaconta-4,7,10,13,16,19,22,25,28-nonaenoate
CID 10255583

Frequently Asked Questions

What is the IUPAC name of methyl (3E,6E)-octadeca-3,6-dienoate?
The IUPAC name of methyl (3E,6E)-octadeca-3,6-dienoate (CID 14122947) is methyl (3E,6E)-octadeca-3,6-dienoate.
What is the SMILES notation for methyl (3E,6E)-octadeca-3,6-dienoate?
The canonical SMILES for methyl (3E,6E)-octadeca-3,6-dienoate is CCCCCCCCCCC/C=C/C/C=C/CC(=O)OC.
What is the InChIKey of methyl (3E,6E)-octadeca-3,6-dienoate?
The InChIKey is SYQAHFZBZKXGFT-VLDVYECUSA-N. The full InChI is InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h13-14,16-17H,3-12,15,18H2,1-2H3/b14-13+,17-16+.
What are the key properties of methyl (3E,6E)-octadeca-3,6-dienoate?
methyl (3E,6E)-octadeca-3,6-dienoate has a molecular weight of 294.48 g/mol, XLogP of 5.97, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E,6E)-octadeca-3,6-dienoate is sourced from PubChem (CID 14122947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).