1-[2,3-Bis(octadec-9-enoxy)propoxy]octadec-9-ene

C57H110O3 — CID 53951145

IUPAC1-[2,3-bis(octadec-9-enoxy)propoxy]octadec-9-ene
SMILESCCCCCCCCC=CCCCCCCCCOCC(COCCCCCCCCC=CCCCCCCCC)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C57H110O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-55-57(60-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,57H,4-24,31-56H2,1-3H3
InChIKeyJEMXISVGZAXRCX-UHFFFAOYSA-N
MW843.50 g/mol
LogP23.60
Rot. Bonds53

About 1-[2,3-Bis(octadec-9-enoxy)propoxy]octadec-9-ene

1-[2,3-Bis(octadec-9-enoxy)propoxy]octadec-9-ene (PubChem CID 53951145) has the molecular formula C57H110O3 and a molecular weight of 843.50 g/mol. Its IUPAC name is 1-[2,3-bis(octadec-9-enoxy)propoxy]octadec-9-ene.

Molecular Properties

Compound Name1-[2,3-Bis(octadec-9-enoxy)propoxy]octadec-9-ene
PubChem CID53951145
Molecular FormulaC57H110O3
Molecular Weight843.50 g/mol
Exact Mass842.85
IUPAC Name1-[2,3-bis(octadec-9-enoxy)propoxy]octadec-9-ene
SMILESCCCCCCCCC=CCCCCCCCCOCC(COCCCCCCCCC=CCCCCCCCC)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C57H110O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-55-57(60-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,57H,4-24,31-56H2,1-3H3
InChIKeyJEMXISVGZAXRCX-UHFFFAOYSA-N
XLogP23.60
TPSA27.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds53
Heavy Atoms60
Complexity787

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.50
LogP ≤ 523.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2,3-Bis(octadec-9-enoxy)propoxy]octadec-9-ene 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

Selachyl alcohol
CID 5282282
alkyl OMPT
CID 56947064
Diglycerol, monoether with 9-octadecen-1-ol
CID 6437995
Oxirane, 2-(((9Z)-9-octadecen-1-yloxy)methyl)-
CID 6435878
2-O-(9-Octadecenyl)glycerol
CID 10783536
1-O-(9Z-octadecenyl)-sn-glycerol
CID 53242580
1-Osbondoyl-2-osbondoyl-3-Stearyl-glycerol
CID 131765635
1-Osbondoyl-2-docosahexaenoyl-3-Stearyl-glycerol
CID 131765683
1-Osbondoyl-2-Stearyl-3-osbondoyl-glycerol
CID 131765684
1-Osbondoyl-2-Stearyl-3-docosahexaenoyl-glycerol
CID 131765690
1-Docosahexaenoyl-2-osbondoyl-3-Stearyl-glycerol
CID 131766427
1-Docosahexaenoyl-2-docosahexaenoyl-3-Stearyl-glycerol
CID 131766435

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-Bis(octadec-9-enoxy)propoxy]octadec-9-ene?
The IUPAC name of 1-[2,3-Bis(octadec-9-enoxy)propoxy]octadec-9-ene (CID 53951145) is 1-[2,3-bis(octadec-9-enoxy)propoxy]octadec-9-ene.
What is the SMILES notation for 1-[2,3-Bis(octadec-9-enoxy)propoxy]octadec-9-ene?
The canonical SMILES for 1-[2,3-Bis(octadec-9-enoxy)propoxy]octadec-9-ene is CCCCCCCCC=CCCCCCCCCOCC(COCCCCCCCCC=CCCCCCCCC)OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 1-[2,3-Bis(octadec-9-enoxy)propoxy]octadec-9-ene?
The InChIKey is JEMXISVGZAXRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H110O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-55-57(60-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,57H,4-24,31-56H2,1-3H3.
What are the key properties of 1-[2,3-Bis(octadec-9-enoxy)propoxy]octadec-9-ene?
1-[2,3-Bis(octadec-9-enoxy)propoxy]octadec-9-ene has a molecular weight of 843.50 g/mol, XLogP of 23.60, 53 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-Bis(octadec-9-enoxy)propoxy]octadec-9-ene is sourced from PubChem (CID 53951145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).