methyl (9Z,12Z)-octadeca-9,12-dienoate;(Z)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]octadec-9-enoic acid;(Z)-octadec-9-enoic acid

C73H134O7 — CID 175767549

IUPACmethyl (9Z,12Z)-octadeca-9,12-dienoate;(Z)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]octadec-9-enoic acid;(Z)-octadec-9-enoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC.CCCCC/C=C\C/C=C\CCCCCCCCOC(CCCCCC/C=C\CCCCCCCC)C(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C36H66O3.C19H34O2.C18H34O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39-35(36(37)38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11,13,17-19,21,35H,3-10,12,14-16,20,22-34H2,1-2H3,(H,37,38);7-8,10-11H,3-6,9,12-18H2,1-2H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b13-11-,19-17-,21-18-;8-7-,11-10-;10-9-
InChIKeyRTLFMSNZLCFHIK-PRMREEMVSA-N
MW1123.87 g/mol
LogP24.00
Rot. Bonds60

About methyl (9Z,12Z)-octadeca-9,12-dienoate;(Z)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]octadec-9-enoic acid;(Z)-octadec-9-enoic acid

methyl (9Z,12Z)-octadeca-9,12-dienoate;(Z)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]octadec-9-enoic acid;(Z)-octadec-9-enoic acid (PubChem CID 175767549) has the molecular formula C73H134O7 and a molecular weight of 1123.87 g/mol. Its IUPAC name is methyl (9Z,12Z)-octadeca-9,12-dienoate;(Z)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]octadec-9-enoic acid;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Namemethyl (9Z,12Z)-octadeca-9,12-dienoate;(Z)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]octadec-9-enoic acid;(Z)-octadec-9-enoic acid
PubChem CID175767549
Molecular FormulaC73H134O7
Molecular Weight1123.87 g/mol
Exact Mass1123.01
IUPAC Namemethyl (9Z,12Z)-octadeca-9,12-dienoate;(Z)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]octadec-9-enoic acid;(Z)-octadec-9-enoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC.CCCCC/C=C\C/C=C\CCCCCCCCOC(CCCCCC/C=C\CCCCCCCC)C(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C36H66O3.C19H34O2.C18H34O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39-35(36(37)38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11,13,17-19,21,35H,3-10,12,14-16,20,22-34H2,1-2H3,(H,37,38);7-8,10-11H,3-6,9,12-18H2,1-2H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b13-11-,19-17-,21-18-;8-7-,11-10-;10-9-
InChIKeyRTLFMSNZLCFHIK-PRMREEMVSA-N
XLogP24.00
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds60
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001123.87
LogP ≤ 524.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (9Z,12Z)-octadeca-9,12-dienoate;(Z)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]octadec-9-enoic acid;(Z)-octadec-9-enoic acid with MolForge

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Related Compounds

methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 88695330
2-[(13Z,16Z)-docosa-13,16-dienoyl]oxyoctadecanoic acid
CID 134737432
2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134734518
2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid
CID 134728858
2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid
CID 134754467
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
37-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyheptatriacontanoic acid
CID 166097661
2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid
CID 134769511

Frequently Asked Questions

What is the IUPAC name of methyl (9Z,12Z)-octadeca-9,12-dienoate;(Z)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]octadec-9-enoic acid;(Z)-octadec-9-enoic acid?
The IUPAC name of methyl (9Z,12Z)-octadeca-9,12-dienoate;(Z)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]octadec-9-enoic acid;(Z)-octadec-9-enoic acid (CID 175767549) is methyl (9Z,12Z)-octadeca-9,12-dienoate;(Z)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]octadec-9-enoic acid;(Z)-octadec-9-enoic acid.
What is the SMILES notation for methyl (9Z,12Z)-octadeca-9,12-dienoate;(Z)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]octadec-9-enoic acid;(Z)-octadec-9-enoic acid?
The canonical SMILES for methyl (9Z,12Z)-octadeca-9,12-dienoate;(Z)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]octadec-9-enoic acid;(Z)-octadec-9-enoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC.CCCCC/C=C\C/C=C\CCCCCCCCOC(CCCCCC/C=C\CCCCCCCC)C(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of methyl (9Z,12Z)-octadeca-9,12-dienoate;(Z)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]octadec-9-enoic acid;(Z)-octadec-9-enoic acid?
The InChIKey is RTLFMSNZLCFHIK-PRMREEMVSA-N. The full InChI is InChI=1S/C36H66O3.C19H34O2.C18H34O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39-35(36(37)38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11,13,17-19,21,35H,3-10,12,14-16,20,22-34H2,1-2H3,(H,37,38);7-8,10-11H,3-6,9,12-18H2,1-2H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b13-11-,19-17-,21-18-;8-7-,11-10-;10-9-.
What are the key properties of methyl (9Z,12Z)-octadeca-9,12-dienoate;(Z)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]octadec-9-enoic acid;(Z)-octadec-9-enoic acid?
methyl (9Z,12Z)-octadeca-9,12-dienoate;(Z)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]octadec-9-enoic acid;(Z)-octadec-9-enoic acid has a molecular weight of 1123.87 g/mol, XLogP of 24.00, 60 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9Z,12Z)-octadeca-9,12-dienoate;(Z)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]octadec-9-enoic acid;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 175767549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).