5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid

C40H76O4 — CID 134760830

IUPAC5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C40H76O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-37-40(43)44-38(35-33-36-39(41)42)34-31-29-27-25-12-10-8-6-4-2/h15-16,38H,3-14,17-37H2,1-2H3,(H,41,42)/b16-15-
InChIKeyQHMNBMHDEXHLEF-NXVVXOECSA-N
MW621.04 g/mol
LogP13.45
Rot. Bonds36

About 5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid

5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid (PubChem CID 134760830) has the molecular formula C40H76O4 and a molecular weight of 621.04 g/mol. Its IUPAC name is 5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid.

Molecular Properties

Compound Name5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid
PubChem CID134760830
Molecular FormulaC40H76O4
Molecular Weight621.04 g/mol
Exact Mass620.57
IUPAC Name5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C40H76O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-37-40(43)44-38(35-33-36-39(41)42)34-31-29-27-25-12-10-8-6-4-2/h15-16,38H,3-14,17-37H2,1-2H3,(H,41,42)/b16-15-
InChIKeyQHMNBMHDEXHLEF-NXVVXOECSA-N
XLogP13.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.04
LogP ≤ 513.45
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

5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134765091
5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid
CID 134774327
5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134750787
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498
7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid
CID 138142268
9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134731283
13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
CID 134749410
12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
CID 134770292
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185
10-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134732553
6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
CID 134743447
(Z)-9-octadecanoyloxyhexacos-15-enoic acid
CID 138116530

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid?
The IUPAC name of 5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid (CID 134760830) is 5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid.
What is the SMILES notation for 5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid?
The canonical SMILES for 5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCC(=O)O.
What is the InChIKey of 5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid?
The InChIKey is QHMNBMHDEXHLEF-NXVVXOECSA-N. The full InChI is InChI=1S/C40H76O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-37-40(43)44-38(35-33-36-39(41)42)34-31-29-27-25-12-10-8-6-4-2/h15-16,38H,3-14,17-37H2,1-2H3,(H,41,42)/b16-15-.
What are the key properties of 5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid?
5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid has a molecular weight of 621.04 g/mol, XLogP of 13.45, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid is sourced from PubChem (CID 134760830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).