1-diethoxyphosphorylpropa-1,2-diene

C7H13O3P — CID 12716821

IUPAC1-diethoxyphosphorylpropa-1,2-diene
SMILESC=C=CP(=O)(OCC)OCC
InChIInChI=1S/C7H13O3P/c1-4-7-11(8,9-5-2)10-6-3/h7H,1,5-6H2,2-3H3
InChIKeyHSTDWLTWVXEIPZ-UHFFFAOYSA-N
MW176.15 g/mol
LogP2.55
Rot. Bonds5

About 1-diethoxyphosphorylpropa-1,2-diene

1-diethoxyphosphorylpropa-1,2-diene (PubChem CID 12716821) has the molecular formula C7H13O3P and a molecular weight of 176.15 g/mol. Its IUPAC name is 1-diethoxyphosphorylpropa-1,2-diene.

Molecular Properties

Compound Name1-diethoxyphosphorylpropa-1,2-diene
PubChem CID12716821
Molecular FormulaC7H13O3P
Molecular Weight176.15 g/mol
Exact Mass176.06
IUPAC Name1-diethoxyphosphorylpropa-1,2-diene
SMILESC=C=CP(=O)(OCC)OCC
InChIInChI=1S/C7H13O3P/c1-4-7-11(8,9-5-2)10-6-3/h7H,1,5-6H2,2-3H3
InChIKeyHSTDWLTWVXEIPZ-UHFFFAOYSA-N
XLogP2.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.15
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethyl vinylphosphonate
CID 69629
Diethyl propylphosphonate
CID 140428
Diethyl (propan-2-yl)phosphonate
CID 586633
Ethyl hydrogen 1-propylphosphonate
CID 30858
Diethyl allylphosphonate
CID 573014
Ethyl ethenylphosphonochloridate
CID 12673186
Diethyl 3-methyl-1,2-butadienylphosphonate
CID 380886
Butyl(ethoxy)phosphinic acid
CID 5272049
Diethyl isopropenylphosphonate
CID 88390
Phosphonic acid, (propadienyl)-, dimethyl ester
CID 140374
O-Ethyl methylethylphosphinate
CID 13620591
Phosphonic acid, (1,2-butadienyl-3-methyl)-, dimethyl ester
CID 138099

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphorylpropa-1,2-diene?
The IUPAC name of 1-diethoxyphosphorylpropa-1,2-diene (CID 12716821) is 1-diethoxyphosphorylpropa-1,2-diene.
What is the SMILES notation for 1-diethoxyphosphorylpropa-1,2-diene?
The canonical SMILES for 1-diethoxyphosphorylpropa-1,2-diene is C=C=CP(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphorylpropa-1,2-diene?
The InChIKey is HSTDWLTWVXEIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O3P/c1-4-7-11(8,9-5-2)10-6-3/h7H,1,5-6H2,2-3H3.
What are the key properties of 1-diethoxyphosphorylpropa-1,2-diene?
1-diethoxyphosphorylpropa-1,2-diene has a molecular weight of 176.15 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylpropa-1,2-diene is sourced from PubChem (CID 12716821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).