methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

C37H68O4 — CID 88695330

IUPACmethyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C19H38O2.C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-18H2,1-2H3;3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b;4-3-,7-6-,10-9-
InChIKeyUZAWKGGAXVBSJJ-JVKRUYCISA-N
MW576.95 g/mol
LogP12.08
Rot. Bonds29

About methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid (PubChem CID 88695330) has the molecular formula C37H68O4 and a molecular weight of 576.95 g/mol. Its IUPAC name is methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid.

Molecular Properties

Compound Namemethyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
PubChem CID88695330
Molecular FormulaC37H68O4
Molecular Weight576.95 g/mol
Exact Mass576.51
IUPAC Namemethyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C19H38O2.C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-18H2,1-2H3;3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b;4-3-,7-6-,10-9-
InChIKeyUZAWKGGAXVBSJJ-JVKRUYCISA-N
XLogP12.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 512.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579
methyl octadeca-6,9-dienoate
CID 549027
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl icosa-8,11,14-trienoate
CID 519411
(9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid
CID 88741992
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 87369263
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
icosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate
CID 174823698
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 87318881
(11Z)-icosa-11,14,17-trienoic acid;(Z)-icos-5-enoic acid
CID 175476715

Frequently Asked Questions

What is the IUPAC name of methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid?
The IUPAC name of methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid (CID 88695330) is methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid.
What is the SMILES notation for methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid?
The canonical SMILES for methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid?
The InChIKey is UZAWKGGAXVBSJJ-JVKRUYCISA-N. The full InChI is InChI=1S/C19H38O2.C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-18H2,1-2H3;3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b;4-3-,7-6-,10-9-.
What are the key properties of methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid?
methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid has a molecular weight of 576.95 g/mol, XLogP of 12.08, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid is sourced from PubChem (CID 88695330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).