pentatriacontyl icos-13-enoate

C55H108O2 — CID 166097693

IUPACpentatriacontyl icos-13-enoate
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H108O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-57-55(56)53-51-49-47-45-43-41-39-37-20-18-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-54H2,1-2H3
InChIKeyMLXYFEWJSUXHAH-UHFFFAOYSA-N
MW801.47 g/mol
LogP20.24
Rot. Bonds51

About pentatriacontyl icos-13-enoate

pentatriacontyl icos-13-enoate (PubChem CID 166097693) has the molecular formula C55H108O2 and a molecular weight of 801.47 g/mol. Its IUPAC name is pentatriacontyl icos-13-enoate.

Molecular Properties

Compound Namepentatriacontyl icos-13-enoate
PubChem CID166097693
Molecular FormulaC55H108O2
Molecular Weight801.47 g/mol
Exact Mass800.83
IUPAC Namepentatriacontyl icos-13-enoate
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H108O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-57-55(56)53-51-49-47-45-43-41-39-37-20-18-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-54H2,1-2H3
InChIKeyMLXYFEWJSUXHAH-UHFFFAOYSA-N
XLogP20.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds51
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.47
LogP ≤ 520.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658
nonadecyl docos-13-enoate
CID 166097895

Frequently Asked Questions

What is the IUPAC name of pentatriacontyl icos-13-enoate?
The IUPAC name of pentatriacontyl icos-13-enoate (CID 166097693) is pentatriacontyl icos-13-enoate.
What is the SMILES notation for pentatriacontyl icos-13-enoate?
The canonical SMILES for pentatriacontyl icos-13-enoate is CCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of pentatriacontyl icos-13-enoate?
The InChIKey is MLXYFEWJSUXHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H108O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-57-55(56)53-51-49-47-45-43-41-39-37-20-18-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-54H2,1-2H3.
What are the key properties of pentatriacontyl icos-13-enoate?
pentatriacontyl icos-13-enoate has a molecular weight of 801.47 g/mol, XLogP of 20.24, 51 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentatriacontyl icos-13-enoate is sourced from PubChem (CID 166097693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).