9-[(Z)-docos-13-enoyl]oxyhenicosanoic acid

C43H82O4 — CID 138311707

IUPAC9-[(Z)-docos-13-enoyl]oxyhenicosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C43H82O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-32-36-40-43(46)47-41(38-34-30-28-31-35-39-42(44)45)37-33-29-26-24-14-12-10-8-6-4-2/h16-17,41H,3-15,18-40H2,1-2H3,(H,44,45)/b17-16-
InChIKeyZDOSHERFGORZLW-MSUUIHNZSA-N
MW663.13 g/mol
LogP14.62
Rot. Bonds39

About 9-[(Z)-docos-13-enoyl]oxyhenicosanoic acid

9-[(Z)-docos-13-enoyl]oxyhenicosanoic acid (PubChem CID 138311707) has the molecular formula C43H82O4 and a molecular weight of 663.13 g/mol. Its IUPAC name is 9-[(Z)-docos-13-enoyl]oxyhenicosanoic acid.

Molecular Properties

Compound Name9-[(Z)-docos-13-enoyl]oxyhenicosanoic acid
PubChem CID138311707
Molecular FormulaC43H82O4
Molecular Weight663.13 g/mol
Exact Mass662.62
IUPAC Name9-[(Z)-docos-13-enoyl]oxyhenicosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C43H82O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-32-36-40-43(46)47-41(38-34-30-28-31-35-39-42(44)45)37-33-29-26-24-14-12-10-8-6-4-2/h16-17,41H,3-15,18-40H2,1-2H3,(H,44,45)/b17-16-
InChIKeyZDOSHERFGORZLW-MSUUIHNZSA-N
XLogP14.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.13
LogP ≤ 514.62
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
6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
CID 134743447

Frequently Asked Questions

What is the IUPAC name of 9-[(Z)-docos-13-enoyl]oxyhenicosanoic acid?
The IUPAC name of 9-[(Z)-docos-13-enoyl]oxyhenicosanoic acid (CID 138311707) is 9-[(Z)-docos-13-enoyl]oxyhenicosanoic acid.
What is the SMILES notation for 9-[(Z)-docos-13-enoyl]oxyhenicosanoic acid?
The canonical SMILES for 9-[(Z)-docos-13-enoyl]oxyhenicosanoic acid is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-[(Z)-docos-13-enoyl]oxyhenicosanoic acid?
The InChIKey is ZDOSHERFGORZLW-MSUUIHNZSA-N. The full InChI is InChI=1S/C43H82O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-32-36-40-43(46)47-41(38-34-30-28-31-35-39-42(44)45)37-33-29-26-24-14-12-10-8-6-4-2/h16-17,41H,3-15,18-40H2,1-2H3,(H,44,45)/b17-16-.
What are the key properties of 9-[(Z)-docos-13-enoyl]oxyhenicosanoic acid?
9-[(Z)-docos-13-enoyl]oxyhenicosanoic acid has a molecular weight of 663.13 g/mol, XLogP of 14.62, 39 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(Z)-docos-13-enoyl]oxyhenicosanoic acid is sourced from PubChem (CID 138311707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).