3-tetracos-15-enoyloxypropyl tetracos-15-enoate

C51H96O4 — CID 85052987

IUPAC3-tetracos-15-enoyloxypropyl tetracos-15-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C51H96O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-50(52)54-48-45-49-55-51(53)47-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-49H2,1-2H3
InChIKeyCTHURAAVABEHSO-UHFFFAOYSA-N
MW773.32 g/mol
LogP17.22
Rot. Bonds46

About 3-tetracos-15-enoyloxypropyl tetracos-15-enoate

3-tetracos-15-enoyloxypropyl tetracos-15-enoate (PubChem CID 85052987) has the molecular formula C51H96O4 and a molecular weight of 773.32 g/mol. Its IUPAC name is 3-tetracos-15-enoyloxypropyl tetracos-15-enoate.

Molecular Properties

Compound Name3-tetracos-15-enoyloxypropyl tetracos-15-enoate
PubChem CID85052987
Molecular FormulaC51H96O4
Molecular Weight773.32 g/mol
Exact Mass772.73
IUPAC Name3-tetracos-15-enoyloxypropyl tetracos-15-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C51H96O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-50(52)54-48-45-49-55-51(53)47-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-49H2,1-2H3
InChIKeyCTHURAAVABEHSO-UHFFFAOYSA-N
XLogP17.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.32
LogP ≤ 517.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-tetracos-15-enoyloxypropyl tetracos-15-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-octadec-9-enoyl]oxypropyl octadec-9-enoate
CID 164511575
3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 6441479
docosyl tetracos-15-enoate
CID 166098116
pentadecyl (Z)-octadec-9-enoate
CID 54604301
hexadec-9-enyl tetradecanoate
CID 536970
[(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
butyl (Z)-docos-13-enoate
CID 6436513
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017

Frequently Asked Questions

What is the IUPAC name of 3-tetracos-15-enoyloxypropyl tetracos-15-enoate?
The IUPAC name of 3-tetracos-15-enoyloxypropyl tetracos-15-enoate (CID 85052987) is 3-tetracos-15-enoyloxypropyl tetracos-15-enoate.
What is the SMILES notation for 3-tetracos-15-enoyloxypropyl tetracos-15-enoate?
The canonical SMILES for 3-tetracos-15-enoyloxypropyl tetracos-15-enoate is CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 3-tetracos-15-enoyloxypropyl tetracos-15-enoate?
The InChIKey is CTHURAAVABEHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H96O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-50(52)54-48-45-49-55-51(53)47-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-49H2,1-2H3.
What are the key properties of 3-tetracos-15-enoyloxypropyl tetracos-15-enoate?
3-tetracos-15-enoyloxypropyl tetracos-15-enoate has a molecular weight of 773.32 g/mol, XLogP of 17.22, 46 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetracos-15-enoyloxypropyl tetracos-15-enoate is sourced from PubChem (CID 85052987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).