1-chloro-1-diethoxyphosphoryl-1-methoxyethane

C7H16ClO4P — CID 174518566

IUPAC1-chloro-1-diethoxyphosphoryl-1-methoxyethane
SMILESCCOP(=O)(OCC)C(C)(Cl)OC
InChIInChI=1S/C7H16ClO4P/c1-5-11-13(9,12-6-2)7(3,8)10-4/h5-6H2,1-4H3
InChIKeyYNVXJWSIZKSJPK-UHFFFAOYSA-N
MW230.63 g/mol
LogP2.81
Rot. Bonds6

About 1-chloro-1-diethoxyphosphoryl-1-methoxyethane

1-chloro-1-diethoxyphosphoryl-1-methoxyethane (PubChem CID 174518566) has the molecular formula C7H16ClO4P and a molecular weight of 230.63 g/mol. Its IUPAC name is 1-chloro-1-diethoxyphosphoryl-1-methoxyethane.

Molecular Properties

Compound Name1-chloro-1-diethoxyphosphoryl-1-methoxyethane
PubChem CID174518566
Molecular FormulaC7H16ClO4P
Molecular Weight230.63 g/mol
Exact Mass230.05
IUPAC Name1-chloro-1-diethoxyphosphoryl-1-methoxyethane
SMILESCCOP(=O)(OCC)C(C)(Cl)OC
InChIInChI=1S/C7H16ClO4P/c1-5-11-13(9,12-6-2)7(3,8)10-4/h5-6H2,1-4H3
InChIKeyYNVXJWSIZKSJPK-UHFFFAOYSA-N
XLogP2.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.63
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-diethoxyphosphoryl-1-methoxyethane?
The IUPAC name of 1-chloro-1-diethoxyphosphoryl-1-methoxyethane (CID 174518566) is 1-chloro-1-diethoxyphosphoryl-1-methoxyethane.
What is the SMILES notation for 1-chloro-1-diethoxyphosphoryl-1-methoxyethane?
The canonical SMILES for 1-chloro-1-diethoxyphosphoryl-1-methoxyethane is CCOP(=O)(OCC)C(C)(Cl)OC.
What is the InChIKey of 1-chloro-1-diethoxyphosphoryl-1-methoxyethane?
The InChIKey is YNVXJWSIZKSJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClO4P/c1-5-11-13(9,12-6-2)7(3,8)10-4/h5-6H2,1-4H3.
What are the key properties of 1-chloro-1-diethoxyphosphoryl-1-methoxyethane?
1-chloro-1-diethoxyphosphoryl-1-methoxyethane has a molecular weight of 230.63 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-diethoxyphosphoryl-1-methoxyethane is sourced from PubChem (CID 174518566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).