(E)-1-diethoxyphosphoryl-2-methyloct-1-ene

C13H27O3P — CID 10849072

IUPAC(E)-1-diethoxyphosphoryl-2-methyloct-1-ene
SMILESCCCCCC/C(C)=C/P(=O)(OCC)OCC
InChIInChI=1S/C13H27O3P/c1-5-8-9-10-11-13(4)12-17(14,15-6-2)16-7-3/h12H,5-11H2,1-4H3/b13-12+
InChIKeyDWESZHBQIWGQQT-OUKQBFOZSA-N
MW262.33 g/mol
LogP5.13
Rot. Bonds10

About (E)-1-diethoxyphosphoryl-2-methyloct-1-ene

(E)-1-diethoxyphosphoryl-2-methyloct-1-ene (PubChem CID 10849072) has the molecular formula C13H27O3P and a molecular weight of 262.33 g/mol. Its IUPAC name is (E)-1-diethoxyphosphoryl-2-methyloct-1-ene.

Molecular Properties

Compound Name(E)-1-diethoxyphosphoryl-2-methyloct-1-ene
PubChem CID10849072
Molecular FormulaC13H27O3P
Molecular Weight262.33 g/mol
Exact Mass262.17
IUPAC Name(E)-1-diethoxyphosphoryl-2-methyloct-1-ene
SMILESCCCCCC/C(C)=C/P(=O)(OCC)OCC
InChIInChI=1S/C13H27O3P/c1-5-8-9-10-11-13(4)12-17(14,15-6-2)16-7-3/h12H,5-11H2,1-4H3/b13-12+
InChIKeyDWESZHBQIWGQQT-OUKQBFOZSA-N
XLogP5.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.33
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-diethoxyphosphoryl-2-methyloct-1-ene?
The IUPAC name of (E)-1-diethoxyphosphoryl-2-methyloct-1-ene (CID 10849072) is (E)-1-diethoxyphosphoryl-2-methyloct-1-ene.
What is the SMILES notation for (E)-1-diethoxyphosphoryl-2-methyloct-1-ene?
The canonical SMILES for (E)-1-diethoxyphosphoryl-2-methyloct-1-ene is CCCCCC/C(C)=C/P(=O)(OCC)OCC.
What is the InChIKey of (E)-1-diethoxyphosphoryl-2-methyloct-1-ene?
The InChIKey is DWESZHBQIWGQQT-OUKQBFOZSA-N. The full InChI is InChI=1S/C13H27O3P/c1-5-8-9-10-11-13(4)12-17(14,15-6-2)16-7-3/h12H,5-11H2,1-4H3/b13-12+.
What are the key properties of (E)-1-diethoxyphosphoryl-2-methyloct-1-ene?
(E)-1-diethoxyphosphoryl-2-methyloct-1-ene has a molecular weight of 262.33 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-diethoxyphosphoryl-2-methyloct-1-ene is sourced from PubChem (CID 10849072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).