9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid

C37H70O4 — CID 138273835

IUPAC9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C37H70O4/c1-3-5-7-9-11-13-15-17-18-20-23-27-31-35(32-28-24-22-25-29-33-36(38)39)41-37(40)34-30-26-21-19-16-14-12-10-8-6-4-2/h10,12,35H,3-9,11,13-34H2,1-2H3,(H,38,39)/b12-10-
InChIKeyUPSQRPAHQBEYJF-BENRWUELSA-N
MW578.96 g/mol
LogP12.28
Rot. Bonds33

About 9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid

9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid (PubChem CID 138273835) has the molecular formula C37H70O4 and a molecular weight of 578.96 g/mol. Its IUPAC name is 9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid.

Molecular Properties

Compound Name9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid
PubChem CID138273835
Molecular FormulaC37H70O4
Molecular Weight578.96 g/mol
Exact Mass578.53
IUPAC Name9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C37H70O4/c1-3-5-7-9-11-13-15-17-18-20-23-27-31-35(32-28-24-22-25-29-33-36(38)39)41-37(40)34-30-26-21-19-16-14-12-10-8-6-4-2/h10,12,35H,3-9,11,13-34H2,1-2H3,(H,38,39)/b12-10-
InChIKeyUPSQRPAHQBEYJF-BENRWUELSA-N
XLogP12.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.96
LogP ≤ 512.28
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
12-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134761650
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 9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid?
The IUPAC name of 9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid (CID 138273835) is 9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid.
What is the SMILES notation for 9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid?
The canonical SMILES for 9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid is CCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid?
The InChIKey is UPSQRPAHQBEYJF-BENRWUELSA-N. The full InChI is InChI=1S/C37H70O4/c1-3-5-7-9-11-13-15-17-18-20-23-27-31-35(32-28-24-22-25-29-33-36(38)39)41-37(40)34-30-26-21-19-16-14-12-10-8-6-4-2/h10,12,35H,3-9,11,13-34H2,1-2H3,(H,38,39)/b12-10-.
What are the key properties of 9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid?
9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid has a molecular weight of 578.96 g/mol, XLogP of 12.28, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid is sourced from PubChem (CID 138273835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).