2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid

C36H68O4 — CID 134774812

IUPAC2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C36H68O4/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-34(36(38)39)40-35(37)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h14,16,34H,3-13,15,17-33H2,1-2H3,(H,38,39)/b16-14-
InChIKeyVYFWNYMWALJPSA-PEZBUJJGSA-N
MW564.94 g/mol
LogP11.89
Rot. Bonds32

About 2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid

2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid (PubChem CID 134774812) has the molecular formula C36H68O4 and a molecular weight of 564.94 g/mol. Its IUPAC name is 2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid.

Molecular Properties

Compound Name2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
PubChem CID134774812
Molecular FormulaC36H68O4
Molecular Weight564.94 g/mol
Exact Mass564.51
IUPAC Name2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C36H68O4/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-34(36(38)39)40-35(37)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h14,16,34H,3-13,15,17-33H2,1-2H3,(H,38,39)/b16-14-
InChIKeyVYFWNYMWALJPSA-PEZBUJJGSA-N
XLogP11.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 511.89
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

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
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
2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid
CID 134732124
2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid
CID 134769511
2-heptadecanoyloxytetradecanoic acid
CID 133049056
2-tetradecanoyloxytetradecanoic acid
CID 10503916
2-pentadecanoyloxytetradecanoic acid
CID 133048599

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid?
The IUPAC name of 2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid (CID 134774812) is 2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid.
What is the SMILES notation for 2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid?
The canonical SMILES for 2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid is CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid?
The InChIKey is VYFWNYMWALJPSA-PEZBUJJGSA-N. The full InChI is InChI=1S/C36H68O4/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-34(36(38)39)40-35(37)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h14,16,34H,3-13,15,17-33H2,1-2H3,(H,38,39)/b16-14-.
What are the key properties of 2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid?
2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid has a molecular weight of 564.94 g/mol, XLogP of 11.89, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid is sourced from PubChem (CID 134774812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).