octacosyl (Z)-tetracos-15-enoate

C52H102O2 — CID 168953212

IUPACoctacosyl (Z)-tetracos-15-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H102O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-51-54-52(53)50-48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-51H2,1-2H3/b20-18-
InChIKeyOPIYQMJUZHDDNE-ZZEZOPTASA-N
MW759.39 g/mol
LogP19.07
Rot. Bonds48

About octacosyl (Z)-tetracos-15-enoate

octacosyl (Z)-tetracos-15-enoate (PubChem CID 168953212) has the molecular formula C52H102O2 and a molecular weight of 759.39 g/mol. Its IUPAC name is octacosyl (Z)-tetracos-15-enoate.

Molecular Properties

Compound Nameoctacosyl (Z)-tetracos-15-enoate
PubChem CID168953212
Molecular FormulaC52H102O2
Molecular Weight759.39 g/mol
Exact Mass758.79
IUPAC Nameoctacosyl (Z)-tetracos-15-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H102O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-51-54-52(53)50-48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-51H2,1-2H3/b20-18-
InChIKeyOPIYQMJUZHDDNE-ZZEZOPTASA-N
XLogP19.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds48
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.39
LogP ≤ 519.07
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
[(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 octacosyl (Z)-tetracos-15-enoate?
The IUPAC name of octacosyl (Z)-tetracos-15-enoate (CID 168953212) is octacosyl (Z)-tetracos-15-enoate.
What is the SMILES notation for octacosyl (Z)-tetracos-15-enoate?
The canonical SMILES for octacosyl (Z)-tetracos-15-enoate is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octacosyl (Z)-tetracos-15-enoate?
The InChIKey is OPIYQMJUZHDDNE-ZZEZOPTASA-N. The full InChI is InChI=1S/C52H102O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-51-54-52(53)50-48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-51H2,1-2H3/b20-18-.
What are the key properties of octacosyl (Z)-tetracos-15-enoate?
octacosyl (Z)-tetracos-15-enoate has a molecular weight of 759.39 g/mol, XLogP of 19.07, 48 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octacosyl (Z)-tetracos-15-enoate is sourced from PubChem (CID 168953212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).