[(Z)-octadec-9-enyl] hexatriacontanoate

C54H106O2 — CID 168953377

IUPAC[(Z)-octadec-9-enyl] hexatriacontanoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H106O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54(55)56-53-51-49-47-45-43-41-39-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-53H2,1-2H3/b20-18-
InChIKeyHMERXKSDZHZTLN-ZZEZOPTASA-N
MW787.44 g/mol
LogP19.85
Rot. Bonds50

About [(Z)-octadec-9-enyl] hexatriacontanoate

[(Z)-octadec-9-enyl] hexatriacontanoate (PubChem CID 168953377) has the molecular formula C54H106O2 and a molecular weight of 787.44 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] hexatriacontanoate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] hexatriacontanoate
PubChem CID168953377
Molecular FormulaC54H106O2
Molecular Weight787.44 g/mol
Exact Mass786.82
IUPAC Name[(Z)-octadec-9-enyl] hexatriacontanoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H106O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54(55)56-53-51-49-47-45-43-41-39-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-53H2,1-2H3/b20-18-
InChIKeyHMERXKSDZHZTLN-ZZEZOPTASA-N
XLogP19.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds50
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.44
LogP ≤ 519.85
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
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 [(Z)-octadec-9-enyl] hexatriacontanoate?
The IUPAC name of [(Z)-octadec-9-enyl] hexatriacontanoate (CID 168953377) is [(Z)-octadec-9-enyl] hexatriacontanoate.
What is the SMILES notation for [(Z)-octadec-9-enyl] hexatriacontanoate?
The canonical SMILES for [(Z)-octadec-9-enyl] hexatriacontanoate is CCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(Z)-octadec-9-enyl] hexatriacontanoate?
The InChIKey is HMERXKSDZHZTLN-ZZEZOPTASA-N. The full InChI is InChI=1S/C54H106O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54(55)56-53-51-49-47-45-43-41-39-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-53H2,1-2H3/b20-18-.
What are the key properties of [(Z)-octadec-9-enyl] hexatriacontanoate?
[(Z)-octadec-9-enyl] hexatriacontanoate has a molecular weight of 787.44 g/mol, XLogP of 19.85, 50 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] hexatriacontanoate is sourced from PubChem (CID 168953377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).