9-[(Z)-icos-11-enoyl]oxynonadecanoic acid

C39H74O4 — CID 138264497

IUPAC9-[(Z)-icos-11-enoyl]oxynonadecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C39H74O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-28-32-36-39(42)43-37(33-29-25-22-12-10-8-6-4-2)34-30-26-24-27-31-35-38(40)41/h15-16,37H,3-14,17-36H2,1-2H3,(H,40,41)/b16-15-
InChIKeySTBPNSBOTBTCBX-NXVVXOECSA-N
MW607.02 g/mol
LogP13.06
Rot. Bonds35

About 9-[(Z)-icos-11-enoyl]oxynonadecanoic acid

9-[(Z)-icos-11-enoyl]oxynonadecanoic acid (PubChem CID 138264497) has the molecular formula C39H74O4 and a molecular weight of 607.02 g/mol. Its IUPAC name is 9-[(Z)-icos-11-enoyl]oxynonadecanoic acid.

Molecular Properties

Compound Name9-[(Z)-icos-11-enoyl]oxynonadecanoic acid
PubChem CID138264497
Molecular FormulaC39H74O4
Molecular Weight607.02 g/mol
Exact Mass606.56
IUPAC Name9-[(Z)-icos-11-enoyl]oxynonadecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C39H74O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-28-32-36-39(42)43-37(33-29-25-22-12-10-8-6-4-2)34-30-26-24-27-31-35-38(40)41/h15-16,37H,3-14,17-36H2,1-2H3,(H,40,41)/b16-15-
InChIKeySTBPNSBOTBTCBX-NXVVXOECSA-N
XLogP13.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.02
LogP ≤ 513.06
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)-icos-11-enoyl]oxynonadecanoic acid?
The IUPAC name of 9-[(Z)-icos-11-enoyl]oxynonadecanoic acid (CID 138264497) is 9-[(Z)-icos-11-enoyl]oxynonadecanoic acid.
What is the SMILES notation for 9-[(Z)-icos-11-enoyl]oxynonadecanoic acid?
The canonical SMILES for 9-[(Z)-icos-11-enoyl]oxynonadecanoic acid is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-[(Z)-icos-11-enoyl]oxynonadecanoic acid?
The InChIKey is STBPNSBOTBTCBX-NXVVXOECSA-N. The full InChI is InChI=1S/C39H74O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-28-32-36-39(42)43-37(33-29-25-22-12-10-8-6-4-2)34-30-26-24-27-31-35-38(40)41/h15-16,37H,3-14,17-36H2,1-2H3,(H,40,41)/b16-15-.
What are the key properties of 9-[(Z)-icos-11-enoyl]oxynonadecanoic acid?
9-[(Z)-icos-11-enoyl]oxynonadecanoic acid has a molecular weight of 607.02 g/mol, XLogP of 13.06, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(Z)-icos-11-enoyl]oxynonadecanoic acid is sourced from PubChem (CID 138264497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).