[(Z)-hexadec-9-enyl] tritriacontanoate

C49H96O2 — CID 168953401

IUPAC[(Z)-hexadec-9-enyl] tritriacontanoate
SMILESCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H96O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49(50)51-48-46-44-42-40-38-36-18-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-48H2,1-2H3/b16-14-
InChIKeyYZWOAZLOKDXZLC-PEZBUJJGSA-N
MW717.30 g/mol
LogP17.90
Rot. Bonds45

About [(Z)-hexadec-9-enyl] tritriacontanoate

[(Z)-hexadec-9-enyl] tritriacontanoate (PubChem CID 168953401) has the molecular formula C49H96O2 and a molecular weight of 717.30 g/mol. Its IUPAC name is [(Z)-hexadec-9-enyl] tritriacontanoate.

Molecular Properties

Compound Name[(Z)-hexadec-9-enyl] tritriacontanoate
PubChem CID168953401
Molecular FormulaC49H96O2
Molecular Weight717.30 g/mol
Exact Mass716.74
IUPAC Name[(Z)-hexadec-9-enyl] tritriacontanoate
SMILESCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H96O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49(50)51-48-46-44-42-40-38-36-18-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-48H2,1-2H3/b16-14-
InChIKeyYZWOAZLOKDXZLC-PEZBUJJGSA-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 [(Z)-hexadec-9-enyl] tritriacontanoate?
The IUPAC name of [(Z)-hexadec-9-enyl] tritriacontanoate (CID 168953401) is [(Z)-hexadec-9-enyl] tritriacontanoate.
What is the SMILES notation for [(Z)-hexadec-9-enyl] tritriacontanoate?
The canonical SMILES for [(Z)-hexadec-9-enyl] tritriacontanoate is CCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(Z)-hexadec-9-enyl] tritriacontanoate?
The InChIKey is YZWOAZLOKDXZLC-PEZBUJJGSA-N. The full InChI is InChI=1S/C49H96O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49(50)51-48-46-44-42-40-38-36-18-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-48H2,1-2H3/b16-14-.
What are the key properties of [(Z)-hexadec-9-enyl] tritriacontanoate?
[(Z)-hexadec-9-enyl] tritriacontanoate 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 [(Z)-hexadec-9-enyl] tritriacontanoate is sourced from PubChem (CID 168953401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).