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

C38H72O4 — CID 134750787

IUPAC5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C38H72O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-32-36(33-31-34-37(39)40)42-38(41)35-30-28-26-24-21-14-12-10-8-6-4-2/h10,12,36H,3-9,11,13-35H2,1-2H3,(H,39,40)/b12-10-
InChIKeyMTXYNOYFLSRUPC-BENRWUELSA-N
MW592.99 g/mol
LogP12.67
Rot. Bonds34

About 5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid

5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid (PubChem CID 134750787) has the molecular formula C38H72O4 and a molecular weight of 592.99 g/mol. Its IUPAC name is 5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid.

Molecular Properties

Compound Name5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
PubChem CID134750787
Molecular FormulaC38H72O4
Molecular Weight592.99 g/mol
Exact Mass592.54
IUPAC Name5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C38H72O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-32-36(33-31-34-37(39)40)42-38(41)35-30-28-26-24-21-14-12-10-8-6-4-2/h10,12,36H,3-9,11,13-35H2,1-2H3,(H,39,40)/b12-10-
InChIKeyMTXYNOYFLSRUPC-BENRWUELSA-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
5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid
CID 134760830
5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134765091
9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid
CID 134726051
9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid
CID 138273835
12-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134761650
5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid
CID 134774327

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid?
The IUPAC name of 5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid (CID 134750787) is 5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid.
What is the SMILES notation for 5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid?
The canonical SMILES for 5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid is CCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCC)CCCC(=O)O.
What is the InChIKey of 5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid?
The InChIKey is MTXYNOYFLSRUPC-BENRWUELSA-N. The full InChI is InChI=1S/C38H72O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-32-36(33-31-34-37(39)40)42-38(41)35-30-28-26-24-21-14-12-10-8-6-4-2/h10,12,36H,3-9,11,13-35H2,1-2H3,(H,39,40)/b12-10-.
What are the key properties of 5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid?
5-[(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 5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid is sourced from PubChem (CID 134750787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).