tetracosyl (Z)-icos-11-enoate

C44H86O2 — CID 72710761

IUPACtetracosyl (Z)-icos-11-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-43H2,1-2H3/b20-18-
InChIKeyBQJOKNBIGPYNPI-ZZEZOPTASA-N
MW647.17 g/mol
LogP15.95
Rot. Bonds40

About tetracosyl (Z)-icos-11-enoate

tetracosyl (Z)-icos-11-enoate (PubChem CID 72710761) has the molecular formula C44H86O2 and a molecular weight of 647.17 g/mol. Its IUPAC name is tetracosyl (Z)-icos-11-enoate.

Molecular Properties

Compound Nametetracosyl (Z)-icos-11-enoate
PubChem CID72710761
Molecular FormulaC44H86O2
Molecular Weight647.17 g/mol
Exact Mass646.66
IUPAC Nametetracosyl (Z)-icos-11-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-43H2,1-2H3/b20-18-
InChIKeyBQJOKNBIGPYNPI-ZZEZOPTASA-N
XLogP15.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.17
LogP ≤ 515.95
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

[(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
tridecyl (E)-octadec-10-enoate
CID 21291241

Frequently Asked Questions

What is the IUPAC name of tetracosyl (Z)-icos-11-enoate?
The IUPAC name of tetracosyl (Z)-icos-11-enoate (CID 72710761) is tetracosyl (Z)-icos-11-enoate.
What is the SMILES notation for tetracosyl (Z)-icos-11-enoate?
The canonical SMILES for tetracosyl (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of tetracosyl (Z)-icos-11-enoate?
The InChIKey is BQJOKNBIGPYNPI-ZZEZOPTASA-N. The full InChI is InChI=1S/C44H86O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-43H2,1-2H3/b20-18-.
What are the key properties of tetracosyl (Z)-icos-11-enoate?
tetracosyl (Z)-icos-11-enoate has a molecular weight of 647.17 g/mol, XLogP of 15.95, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetracosyl (Z)-icos-11-enoate is sourced from PubChem (CID 72710761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).