2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid

C42H80O4 — CID 134757105

IUPAC2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C42H80O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-40(42(44)45)46-41(43)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h18,24,40H,3-17,19-23,25-39H2,1-2H3,(H,44,45)/b24-18-
InChIKeyOZUBERVRZJATPU-MOHJPFBDSA-N
MW649.10 g/mol
LogP14.23
Rot. Bonds38

About 2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid

2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid (PubChem CID 134757105) has the molecular formula C42H80O4 and a molecular weight of 649.10 g/mol. Its IUPAC name is 2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid.

Molecular Properties

Compound Name2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
PubChem CID134757105
Molecular FormulaC42H80O4
Molecular Weight649.10 g/mol
Exact Mass648.61
IUPAC Name2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C42H80O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-40(42(44)45)46-41(43)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h18,24,40H,3-17,19-23,25-39H2,1-2H3,(H,44,45)/b24-18-
InChIKeyOZUBERVRZJATPU-MOHJPFBDSA-N
XLogP14.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.10
LogP ≤ 514.23
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)-hexadec-9-enoyl]oxyicosanoic acid
CID 134774812
2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid
CID 171117635
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)-octadec-9-enoyl]oxytetracosanoic acid?
The IUPAC name of 2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid (CID 134757105) is 2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid.
What is the SMILES notation for 2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid?
The canonical SMILES for 2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid?
The InChIKey is OZUBERVRZJATPU-MOHJPFBDSA-N. The full InChI is InChI=1S/C42H80O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-40(42(44)45)46-41(43)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h18,24,40H,3-17,19-23,25-39H2,1-2H3,(H,44,45)/b24-18-.
What are the key properties of 2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid?
2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid has a molecular weight of 649.10 g/mol, XLogP of 14.23, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid is sourced from PubChem (CID 134757105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).