1,3-dimethoxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C23H40O4 — CID 91694346

IUPAC1,3-dimethoxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC)COC
InChIInChI=1S/C23H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)27-22(20-25-2)21-26-3/h8-9,11-12,14-15,22H,4-7,10,13,16-21H2,1-3H3/b9-8-,12-11-,15-14-
InChIKeyVIKUDDUNJKSMIM-ORZIMQNZSA-N
MW380.57 g/mol
LogP5.78
Rot. Bonds18

About 1,3-dimethoxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

1,3-dimethoxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 91694346) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 1,3-dimethoxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

Compound Name1,3-dimethoxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
PubChem CID91694346
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name1,3-dimethoxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC)COC
InChIInChI=1S/C23H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)27-22(20-25-2)21-26-3/h8-9,11-12,14-15,22H,4-7,10,13,16-21H2,1-3H3/b9-8-,12-11-,15-14-
InChIKeyVIKUDDUNJKSMIM-ORZIMQNZSA-N
XLogP5.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Triolein
CID 5497163
Glyceryl Monooleate
CID 5283468
Monolinolein
CID 6436630
Trilinolein
CID 5322095
2-Arachidonylglycerol
CID 5282280
2-Oleoylglycerol
CID 5319879
Polyoxyethylene dioleate
CID 5378708
(2S)-2,3-Dihydroxypropyl (5Z,8Z,11Z,14Z)-5,8,11,14-eicosatetraenoate
CID 16019980
Glyceryl Trierucate
CID 5463075
Methyl acetyl ricinoleate
CID 5354176
1-Linolenoylglycerol
CID 5367328
2-Linoleoylglycerol
CID 5365676

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The IUPAC name of 1,3-dimethoxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 91694346) is 1,3-dimethoxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.
What is the SMILES notation for 1,3-dimethoxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The canonical SMILES for 1,3-dimethoxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC)COC.
What is the InChIKey of 1,3-dimethoxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The InChIKey is VIKUDDUNJKSMIM-ORZIMQNZSA-N. The full InChI is InChI=1S/C23H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)27-22(20-25-2)21-26-3/h8-9,11-12,14-15,22H,4-7,10,13,16-21H2,1-3H3/b9-8-,12-11-,15-14-.
What are the key properties of 1,3-dimethoxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
1,3-dimethoxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 380.57 g/mol, XLogP of 5.78, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 91694346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).