(Z)-2-octadec-2-enoyloxyoctadec-9-enoic acid

C36H66O4 — CID 173127427

IUPAC(Z)-2-octadec-2-enoyloxyoctadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(OC(=O)C=CCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C36H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)40-34(36(38)39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,31,33-34H,3-17,19,21-30,32H2,1-2H3,(H,38,39)/b20-18-,33-31?
InChIKeyGIIOBZROQGVFOH-LBKUWDDTSA-N
MW562.92 g/mol
LogP11.67
Rot. Bonds31

About (Z)-2-octadec-2-enoyloxyoctadec-9-enoic acid

(Z)-2-octadec-2-enoyloxyoctadec-9-enoic acid (PubChem CID 173127427) has the molecular formula C36H66O4 and a molecular weight of 562.92 g/mol. Its IUPAC name is (Z)-2-octadec-2-enoyloxyoctadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-2-octadec-2-enoyloxyoctadec-9-enoic acid
PubChem CID173127427
Molecular FormulaC36H66O4
Molecular Weight562.92 g/mol
Exact Mass562.50
IUPAC Name(Z)-2-octadec-2-enoyloxyoctadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(OC(=O)C=CCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C36H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)40-34(36(38)39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,31,33-34H,3-17,19,21-30,32H2,1-2H3,(H,38,39)/b20-18-,33-31?
InChIKeyGIIOBZROQGVFOH-LBKUWDDTSA-N
XLogP11.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.92
LogP ≤ 511.67
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134774812
2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid
CID 171117635
2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134757105
2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134785536
(Z)-2-methoxyoctadec-9-enoic acid
CID 46235517
2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid
CID 134754467
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
(2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid
CID 101340359
2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid
CID 134769511
2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid
CID 134732124

Frequently Asked Questions

What is the IUPAC name of (Z)-2-octadec-2-enoyloxyoctadec-9-enoic acid?
The IUPAC name of (Z)-2-octadec-2-enoyloxyoctadec-9-enoic acid (CID 173127427) is (Z)-2-octadec-2-enoyloxyoctadec-9-enoic acid.
What is the SMILES notation for (Z)-2-octadec-2-enoyloxyoctadec-9-enoic acid?
The canonical SMILES for (Z)-2-octadec-2-enoyloxyoctadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCC(OC(=O)C=CCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (Z)-2-octadec-2-enoyloxyoctadec-9-enoic acid?
The InChIKey is GIIOBZROQGVFOH-LBKUWDDTSA-N. The full InChI is InChI=1S/C36H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)40-34(36(38)39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,31,33-34H,3-17,19,21-30,32H2,1-2H3,(H,38,39)/b20-18-,33-31?.
What are the key properties of (Z)-2-octadec-2-enoyloxyoctadec-9-enoic acid?
(Z)-2-octadec-2-enoyloxyoctadec-9-enoic acid has a molecular weight of 562.92 g/mol, XLogP of 11.67, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-octadec-2-enoyloxyoctadec-9-enoic acid is sourced from PubChem (CID 173127427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).