2-(chloromethyl)-3-diethoxyphosphorylprop-1-ene

C8H16ClO3P — CID 54311690

IUPAC2-(chloromethyl)-3-diethoxyphosphorylprop-1-ene
SMILESC=C(CCl)CP(=O)(OCC)OCC
InChIInChI=1S/C8H16ClO3P/c1-4-11-13(10,12-5-2)7-8(3)6-9/h3-7H2,1-2H3
InChIKeySLINIEVOBKBERS-UHFFFAOYSA-N
MW226.64 g/mol
LogP3.05
Rot. Bonds7

About 2-(chloromethyl)-3-diethoxyphosphorylprop-1-ene

2-(chloromethyl)-3-diethoxyphosphorylprop-1-ene (PubChem CID 54311690) has the molecular formula C8H16ClO3P and a molecular weight of 226.64 g/mol. Its IUPAC name is 2-(chloromethyl)-3-diethoxyphosphorylprop-1-ene.

Molecular Properties

Compound Name2-(chloromethyl)-3-diethoxyphosphorylprop-1-ene
PubChem CID54311690
Molecular FormulaC8H16ClO3P
Molecular Weight226.64 g/mol
Exact Mass226.05
IUPAC Name2-(chloromethyl)-3-diethoxyphosphorylprop-1-ene
SMILESC=C(CCl)CP(=O)(OCC)OCC
InChIInChI=1S/C8H16ClO3P/c1-4-11-13(10,12-5-2)7-8(3)6-9/h3-7H2,1-2H3
InChIKeySLINIEVOBKBERS-UHFFFAOYSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.64
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2-(chloromethyl)-3-diethoxyphosphorylprop-1-ene?
The IUPAC name of 2-(chloromethyl)-3-diethoxyphosphorylprop-1-ene (CID 54311690) is 2-(chloromethyl)-3-diethoxyphosphorylprop-1-ene.
What is the SMILES notation for 2-(chloromethyl)-3-diethoxyphosphorylprop-1-ene?
The canonical SMILES for 2-(chloromethyl)-3-diethoxyphosphorylprop-1-ene is C=C(CCl)CP(=O)(OCC)OCC.
What is the InChIKey of 2-(chloromethyl)-3-diethoxyphosphorylprop-1-ene?
The InChIKey is SLINIEVOBKBERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClO3P/c1-4-11-13(10,12-5-2)7-8(3)6-9/h3-7H2,1-2H3.
What are the key properties of 2-(chloromethyl)-3-diethoxyphosphorylprop-1-ene?
2-(chloromethyl)-3-diethoxyphosphorylprop-1-ene has a molecular weight of 226.64 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-diethoxyphosphorylprop-1-ene is sourced from PubChem (CID 54311690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).