2-(chloromethyl)-3-(diethoxyphosphorylmethoxy)prop-1-ene

C9H18ClO4P — CID 54045084

IUPAC2-(chloromethyl)-3-(diethoxyphosphorylmethoxy)prop-1-ene
SMILESC=C(CCl)COCP(=O)(OCC)OCC
InChIInChI=1S/C9H18ClO4P/c1-4-13-15(11,14-5-2)8-12-7-9(3)6-10/h3-8H2,1-2H3
InChIKeyLOZCUKOXADBUPD-UHFFFAOYSA-N
MW256.67 g/mol
LogP3.02
Rot. Bonds9

About 2-(chloromethyl)-3-(diethoxyphosphorylmethoxy)prop-1-ene

2-(chloromethyl)-3-(diethoxyphosphorylmethoxy)prop-1-ene (PubChem CID 54045084) has the molecular formula C9H18ClO4P and a molecular weight of 256.67 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(diethoxyphosphorylmethoxy)prop-1-ene.

Molecular Properties

Compound Name2-(chloromethyl)-3-(diethoxyphosphorylmethoxy)prop-1-ene
PubChem CID54045084
Molecular FormulaC9H18ClO4P
Molecular Weight256.67 g/mol
Exact Mass256.06
IUPAC Name2-(chloromethyl)-3-(diethoxyphosphorylmethoxy)prop-1-ene
SMILESC=C(CCl)COCP(=O)(OCC)OCC
InChIInChI=1S/C9H18ClO4P/c1-4-13-15(11,14-5-2)8-12-7-9(3)6-10/h3-8H2,1-2H3
InChIKeyLOZCUKOXADBUPD-UHFFFAOYSA-N
XLogP3.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.67
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 2-(chloromethyl)-3-(diethoxyphosphorylmethoxy)prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(diethoxyphosphorylmethoxy)prop-1-ene?
The IUPAC name of 2-(chloromethyl)-3-(diethoxyphosphorylmethoxy)prop-1-ene (CID 54045084) is 2-(chloromethyl)-3-(diethoxyphosphorylmethoxy)prop-1-ene.
What is the SMILES notation for 2-(chloromethyl)-3-(diethoxyphosphorylmethoxy)prop-1-ene?
The canonical SMILES for 2-(chloromethyl)-3-(diethoxyphosphorylmethoxy)prop-1-ene is C=C(CCl)COCP(=O)(OCC)OCC.
What is the InChIKey of 2-(chloromethyl)-3-(diethoxyphosphorylmethoxy)prop-1-ene?
The InChIKey is LOZCUKOXADBUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClO4P/c1-4-13-15(11,14-5-2)8-12-7-9(3)6-10/h3-8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-3-(diethoxyphosphorylmethoxy)prop-1-ene?
2-(chloromethyl)-3-(diethoxyphosphorylmethoxy)prop-1-ene has a molecular weight of 256.67 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(diethoxyphosphorylmethoxy)prop-1-ene is sourced from PubChem (CID 54045084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).