12-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid

C38H72O4 — CID 134761650

IUPAC12-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCC)CCCCCCCCCCC(=O)O
InChIInChI=1S/C38H72O4/c1-3-5-7-9-11-13-15-17-23-27-31-35-38(41)42-36(32-28-24-20-16-14-12-10-8-6-4-2)33-29-25-21-18-19-22-26-30-34-37(39)40/h9,11,36H,3-8,10,12-35H2,1-2H3,(H,39,40)/b11-9-
InChIKeyQOPCPQUCXBNPEQ-LUAWRHEFSA-N
MW592.99 g/mol
LogP12.67
Rot. Bonds34

About 12-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid

12-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid (PubChem CID 134761650) has the molecular formula C38H72O4 and a molecular weight of 592.99 g/mol. Its IUPAC name is 12-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid.

Molecular Properties

Compound Name12-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
PubChem CID134761650
Molecular FormulaC38H72O4
Molecular Weight592.99 g/mol
Exact Mass592.54
IUPAC Name12-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCC)CCCCCCCCCCC(=O)O
InChIInChI=1S/C38H72O4/c1-3-5-7-9-11-13-15-17-23-27-31-35-38(41)42-36(32-28-24-20-16-14-12-10-8-6-4-2)33-29-25-21-18-19-22-26-30-34-37(39)40/h9,11,36H,3-8,10,12-35H2,1-2H3,(H,39,40)/b11-9-
InChIKeyQOPCPQUCXBNPEQ-LUAWRHEFSA-N
XLogP12.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.99
LogP ≤ 512.67
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'}

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Related Compounds

10-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134744091
11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid
CID 134786018
9-[(Z)-tetradec-9-enoyl]oxyhexadecanoic acid
CID 134721741
7-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134724140
7-[(Z)-pentadec-10-enoyl]oxydocosanoic acid
CID 134770676
14-[(Z)-pentadec-10-enoyl]oxydocosanoic acid
CID 134774364
9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid
CID 134726051
9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid
CID 138273835
8-[(Z)-pentadec-10-enoyl]oxytetradecanoic acid
CID 134767098
5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134750787
(Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid
CID 138268282
(Z)-9-heptadecanoyloxyhexacos-15-enoic acid
CID 138158627

Frequently Asked Questions

What is the IUPAC name of 12-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid?
The IUPAC name of 12-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid (CID 134761650) is 12-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid.
What is the SMILES notation for 12-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid?
The canonical SMILES for 12-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid is CCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCC)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid?
The InChIKey is QOPCPQUCXBNPEQ-LUAWRHEFSA-N. The full InChI is InChI=1S/C38H72O4/c1-3-5-7-9-11-13-15-17-23-27-31-35-38(41)42-36(32-28-24-20-16-14-12-10-8-6-4-2)33-29-25-21-18-19-22-26-30-34-37(39)40/h9,11,36H,3-8,10,12-35H2,1-2H3,(H,39,40)/b11-9-.
What are the key properties of 12-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid?
12-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid has a molecular weight of 592.99 g/mol, XLogP of 12.67, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid is sourced from PubChem (CID 134761650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).