6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid

C40H76O4 — CID 134743447

IUPAC6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)CCCCC(=O)O
InChIInChI=1S/C40H76O4/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-34-38(35-32-33-36-39(41)42)44-40(43)37-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h14,16,38H,3-13,15,17-37H2,1-2H3,(H,41,42)/b16-14-
InChIKeyKEJYPSDVYNKBET-PEZBUJJGSA-N
MW621.04 g/mol
LogP13.45
Rot. Bonds36

About 6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid

6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid (PubChem CID 134743447) has the molecular formula C40H76O4 and a molecular weight of 621.04 g/mol. Its IUPAC name is 6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid.

Molecular Properties

Compound Name6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
PubChem CID134743447
Molecular FormulaC40H76O4
Molecular Weight621.04 g/mol
Exact Mass620.57
IUPAC Name6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)CCCCC(=O)O
InChIInChI=1S/C40H76O4/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-34-38(35-32-33-36-39(41)42)44-40(43)37-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h14,16,38H,3-13,15,17-37H2,1-2H3,(H,41,42)/b16-14-
InChIKeyKEJYPSDVYNKBET-PEZBUJJGSA-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

(Z)-9-heptadecanoyloxyhexacos-15-enoic acid
CID 138158627
6-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134730265
14-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134726345
12-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134743453
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
(Z)-9-octadecanoyloxyhexacos-15-enoic acid
CID 138116530

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid?
The IUPAC name of 6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid (CID 134743447) is 6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid.
What is the SMILES notation for 6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid?
The canonical SMILES for 6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid is CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)CCCCC(=O)O.
What is the InChIKey of 6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid?
The InChIKey is KEJYPSDVYNKBET-PEZBUJJGSA-N. The full InChI is InChI=1S/C40H76O4/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-34-38(35-32-33-36-39(41)42)44-40(43)37-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h14,16,38H,3-13,15,17-37H2,1-2H3,(H,41,42)/b16-14-.
What are the key properties of 6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid?
6-[(Z)-hexadec-9-enoyl]oxytetracosanoic 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 6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid is sourced from PubChem (CID 134743447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).