hentriacontyl (Z)-octadec-9-enoate

C49H96O2 — CID 166097766

IUPAChentriacontyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H96O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-51-49(50)47-45-43-41-39-37-35-33-18-16-14-12-10-8-6-4-2/h18,33H,3-17,19-32,34-48H2,1-2H3/b33-18-
InChIKeyUXWSGTKSFDRYQW-OHUYPAJKSA-N
MW717.30 g/mol
LogP17.90
Rot. Bonds45

About hentriacontyl (Z)-octadec-9-enoate

hentriacontyl (Z)-octadec-9-enoate (PubChem CID 166097766) has the molecular formula C49H96O2 and a molecular weight of 717.30 g/mol. Its IUPAC name is hentriacontyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Namehentriacontyl (Z)-octadec-9-enoate
PubChem CID166097766
Molecular FormulaC49H96O2
Molecular Weight717.30 g/mol
Exact Mass716.74
IUPAC Namehentriacontyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H96O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-51-49(50)47-45-43-41-39-37-35-33-18-16-14-12-10-8-6-4-2/h18,33H,3-17,19-32,34-48H2,1-2H3/b33-18-
InChIKeyUXWSGTKSFDRYQW-OHUYPAJKSA-N
XLogP17.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds45
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.30
LogP ≤ 517.90
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 hentriacontyl (Z)-octadec-9-enoate?
The IUPAC name of hentriacontyl (Z)-octadec-9-enoate (CID 166097766) is hentriacontyl (Z)-octadec-9-enoate.
What is the SMILES notation for hentriacontyl (Z)-octadec-9-enoate?
The canonical SMILES for hentriacontyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of hentriacontyl (Z)-octadec-9-enoate?
The InChIKey is UXWSGTKSFDRYQW-OHUYPAJKSA-N. The full InChI is InChI=1S/C49H96O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-51-49(50)47-45-43-41-39-37-35-33-18-16-14-12-10-8-6-4-2/h18,33H,3-17,19-32,34-48H2,1-2H3/b33-18-.
What are the key properties of hentriacontyl (Z)-octadec-9-enoate?
hentriacontyl (Z)-octadec-9-enoate has a molecular weight of 717.30 g/mol, XLogP of 17.90, 45 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hentriacontyl (Z)-octadec-9-enoate is sourced from PubChem (CID 166097766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).