3-diethoxyphosphorylhexa-1,2,5-triene

C10H17O3P — CID 25215347

IUPAC3-diethoxyphosphorylhexa-1,2,5-triene
SMILESC=C=C(CC=C)P(=O)(OCC)OCC
InChIInChI=1S/C10H17O3P/c1-5-9-10(6-2)14(11,12-7-3)13-8-4/h5H,1-2,7-9H2,3-4H3
InChIKeyKEMIZWYGMFIPSV-UHFFFAOYSA-N
MW216.22 g/mol
LogP3.50
Rot. Bonds7

About 3-diethoxyphosphorylhexa-1,2,5-triene

3-diethoxyphosphorylhexa-1,2,5-triene (PubChem CID 25215347) has the molecular formula C10H17O3P and a molecular weight of 216.22 g/mol. Its IUPAC name is 3-diethoxyphosphorylhexa-1,2,5-triene.

Molecular Properties

Compound Name3-diethoxyphosphorylhexa-1,2,5-triene
PubChem CID25215347
Molecular FormulaC10H17O3P
Molecular Weight216.22 g/mol
Exact Mass216.09
IUPAC Name3-diethoxyphosphorylhexa-1,2,5-triene
SMILESC=C=C(CC=C)P(=O)(OCC)OCC
InChIInChI=1S/C10H17O3P/c1-5-9-10(6-2)14(11,12-7-3)13-8-4/h5H,1-2,7-9H2,3-4H3
InChIKeyKEMIZWYGMFIPSV-UHFFFAOYSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphorylhexa-1,2,5-triene?
The IUPAC name of 3-diethoxyphosphorylhexa-1,2,5-triene (CID 25215347) is 3-diethoxyphosphorylhexa-1,2,5-triene.
What is the SMILES notation for 3-diethoxyphosphorylhexa-1,2,5-triene?
The canonical SMILES for 3-diethoxyphosphorylhexa-1,2,5-triene is C=C=C(CC=C)P(=O)(OCC)OCC.
What is the InChIKey of 3-diethoxyphosphorylhexa-1,2,5-triene?
The InChIKey is KEMIZWYGMFIPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O3P/c1-5-9-10(6-2)14(11,12-7-3)13-8-4/h5H,1-2,7-9H2,3-4H3.
What are the key properties of 3-diethoxyphosphorylhexa-1,2,5-triene?
3-diethoxyphosphorylhexa-1,2,5-triene has a molecular weight of 216.22 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphorylhexa-1,2,5-triene is sourced from PubChem (CID 25215347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).