1-ethenoxy-11-(8-ethenoxyoctyl)-10-octylicosane

C40H78O2 — CID 22949683

IUPAC1-ethenoxy-11-(8-ethenoxyoctyl)-10-octylicosane
SMILESC=COCCCCCCCCCC(CCCCCCCC)C(CCCCCCCCC)CCCCCCCCOC=C
InChIInChI=1S/C40H78O2/c1-5-9-11-13-16-22-28-34-40(36-30-24-18-20-26-32-38-42-8-4)39(33-27-21-14-12-10-6-2)35-29-23-17-15-19-25-31-37-41-7-3/h7-8,39-40H,3-6,9-38H2,1-2H3
InChIKeyJMDGZIIMVHXZFW-UHFFFAOYSA-N
MW591.06 g/mol
LogP14.28
Rot. Bonds37

About 1-ethenoxy-11-(8-ethenoxyoctyl)-10-octylicosane

1-ethenoxy-11-(8-ethenoxyoctyl)-10-octylicosane (PubChem CID 22949683) has the molecular formula C40H78O2 and a molecular weight of 591.06 g/mol. Its IUPAC name is 1-ethenoxy-11-(8-ethenoxyoctyl)-10-octylicosane.

Molecular Properties

Compound Name1-ethenoxy-11-(8-ethenoxyoctyl)-10-octylicosane
PubChem CID22949683
Molecular FormulaC40H78O2
Molecular Weight591.06 g/mol
Exact Mass590.60
IUPAC Name1-ethenoxy-11-(8-ethenoxyoctyl)-10-octylicosane
SMILESC=COCCCCCCCCCC(CCCCCCCC)C(CCCCCCCCC)CCCCCCCCOC=C
InChIInChI=1S/C40H78O2/c1-5-9-11-13-16-22-28-34-40(36-30-24-18-20-26-32-38-42-8-4)39(33-27-21-14-12-10-6-2)35-29-23-17-15-19-25-31-37-41-7-3/h7-8,39-40H,3-6,9-38H2,1-2H3
InChIKeyJMDGZIIMVHXZFW-UHFFFAOYSA-N
XLogP14.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.06
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenoxy-11-(8-ethenoxyoctyl)-10-octylicosane?
The IUPAC name of 1-ethenoxy-11-(8-ethenoxyoctyl)-10-octylicosane (CID 22949683) is 1-ethenoxy-11-(8-ethenoxyoctyl)-10-octylicosane.
What is the SMILES notation for 1-ethenoxy-11-(8-ethenoxyoctyl)-10-octylicosane?
The canonical SMILES for 1-ethenoxy-11-(8-ethenoxyoctyl)-10-octylicosane is C=COCCCCCCCCCC(CCCCCCCC)C(CCCCCCCCC)CCCCCCCCOC=C.
What is the InChIKey of 1-ethenoxy-11-(8-ethenoxyoctyl)-10-octylicosane?
The InChIKey is JMDGZIIMVHXZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O2/c1-5-9-11-13-16-22-28-34-40(36-30-24-18-20-26-32-38-42-8-4)39(33-27-21-14-12-10-6-2)35-29-23-17-15-19-25-31-37-41-7-3/h7-8,39-40H,3-6,9-38H2,1-2H3.
What are the key properties of 1-ethenoxy-11-(8-ethenoxyoctyl)-10-octylicosane?
1-ethenoxy-11-(8-ethenoxyoctyl)-10-octylicosane has a molecular weight of 591.06 g/mol, XLogP of 14.28, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxy-11-(8-ethenoxyoctyl)-10-octylicosane is sourced from PubChem (CID 22949683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).