(Z)-9-[(Z)-tridec-9-enoyl]oxydocos-13-enoic acid

C35H64O4 — CID 138176538

IUPAC(Z)-9-[(Z)-tridec-9-enoyl]oxydocos-13-enoic acid
SMILESCCC/C=C\CCCCCCCC(=O)OC(CCC/C=C\CCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C35H64O4/c1-3-5-7-9-11-13-15-16-18-21-25-29-33(30-26-22-20-23-27-31-34(36)37)39-35(38)32-28-24-19-17-14-12-10-8-6-4-2/h8,10,16,18,33H,3-7,9,11-15,17,19-32H2,1-2H3,(H,36,37)/b10-8-,18-16-
InChIKeyIGNHNUAROSXDOK-CVQIAKFNSA-N
MW548.89 g/mol
LogP11.28
Rot. Bonds30

About (Z)-9-[(Z)-tridec-9-enoyl]oxydocos-13-enoic acid

(Z)-9-[(Z)-tridec-9-enoyl]oxydocos-13-enoic acid (PubChem CID 138176538) has the molecular formula C35H64O4 and a molecular weight of 548.89 g/mol. Its IUPAC name is (Z)-9-[(Z)-tridec-9-enoyl]oxydocos-13-enoic acid.

Molecular Properties

Compound Name(Z)-9-[(Z)-tridec-9-enoyl]oxydocos-13-enoic acid
PubChem CID138176538
Molecular FormulaC35H64O4
Molecular Weight548.89 g/mol
Exact Mass548.48
IUPAC Name(Z)-9-[(Z)-tridec-9-enoyl]oxydocos-13-enoic acid
SMILESCCC/C=C\CCCCCCCC(=O)OC(CCC/C=C\CCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C35H64O4/c1-3-5-7-9-11-13-15-16-18-21-25-29-33(30-26-22-20-23-27-31-34(36)37)39-35(38)32-28-24-19-17-14-12-10-8-6-4-2/h8,10,16,18,33H,3-7,9,11-15,17,19-32H2,1-2H3,(H,36,37)/b10-8-,18-16-
InChIKeyIGNHNUAROSXDOK-CVQIAKFNSA-N
XLogP11.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.89
LogP ≤ 511.28
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

(Z)-9-heptanoyloxydocos-13-enoic acid
CID 138163733
(Z)-9-hexanoyloxytetracos-13-enoic acid
CID 138177130
(Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid
CID 138268282
(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
6-[(Z)-tetracos-15-enoyl]oxytetracosanoic acid
CID 134762750
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

Frequently Asked Questions

What is the IUPAC name of (Z)-9-[(Z)-tridec-9-enoyl]oxydocos-13-enoic acid?
The IUPAC name of (Z)-9-[(Z)-tridec-9-enoyl]oxydocos-13-enoic acid (CID 138176538) is (Z)-9-[(Z)-tridec-9-enoyl]oxydocos-13-enoic acid.
What is the SMILES notation for (Z)-9-[(Z)-tridec-9-enoyl]oxydocos-13-enoic acid?
The canonical SMILES for (Z)-9-[(Z)-tridec-9-enoyl]oxydocos-13-enoic acid is CCC/C=C\CCCCCCCC(=O)OC(CCC/C=C\CCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of (Z)-9-[(Z)-tridec-9-enoyl]oxydocos-13-enoic acid?
The InChIKey is IGNHNUAROSXDOK-CVQIAKFNSA-N. The full InChI is InChI=1S/C35H64O4/c1-3-5-7-9-11-13-15-16-18-21-25-29-33(30-26-22-20-23-27-31-34(36)37)39-35(38)32-28-24-19-17-14-12-10-8-6-4-2/h8,10,16,18,33H,3-7,9,11-15,17,19-32H2,1-2H3,(H,36,37)/b10-8-,18-16-.
What are the key properties of (Z)-9-[(Z)-tridec-9-enoyl]oxydocos-13-enoic acid?
(Z)-9-[(Z)-tridec-9-enoyl]oxydocos-13-enoic acid has a molecular weight of 548.89 g/mol, XLogP of 11.28, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-9-[(Z)-tridec-9-enoyl]oxydocos-13-enoic acid is sourced from PubChem (CID 138176538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).