3-chloro-1,1-diethoxypropan-2-one

C7H13ClO3 — CID 10921139

IUPAC3-chloro-1,1-diethoxypropan-2-one
SMILESCCOC(OCC)C(=O)CCl
InChIInChI=1S/C7H13ClO3/c1-3-10-7(11-4-2)6(9)5-8/h7H,3-5H2,1-2H3
InChIKeyZHLVNNGLCOHLAU-UHFFFAOYSA-N
MW180.63 g/mol
LogP1.19
Rot. Bonds6

About 3-chloro-1,1-diethoxypropan-2-one

3-chloro-1,1-diethoxypropan-2-one (PubChem CID 10921139) has the molecular formula C7H13ClO3 and a molecular weight of 180.63 g/mol. Its IUPAC name is 3-chloro-1,1-diethoxypropan-2-one.

Molecular Properties

Compound Name3-chloro-1,1-diethoxypropan-2-one
PubChem CID10921139
Molecular FormulaC7H13ClO3
Molecular Weight180.63 g/mol
Exact Mass180.06
IUPAC Name3-chloro-1,1-diethoxypropan-2-one
SMILESCCOC(OCC)C(=O)CCl
InChIInChI=1S/C7H13ClO3/c1-3-10-7(11-4-2)6(9)5-8/h7H,3-5H2,1-2H3
InChIKeyZHLVNNGLCOHLAU-UHFFFAOYSA-N
XLogP1.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,1-diethoxypropan-2-one?
The IUPAC name of 3-chloro-1,1-diethoxypropan-2-one (CID 10921139) is 3-chloro-1,1-diethoxypropan-2-one.
What is the SMILES notation for 3-chloro-1,1-diethoxypropan-2-one?
The canonical SMILES for 3-chloro-1,1-diethoxypropan-2-one is CCOC(OCC)C(=O)CCl.
What is the InChIKey of 3-chloro-1,1-diethoxypropan-2-one?
The InChIKey is ZHLVNNGLCOHLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO3/c1-3-10-7(11-4-2)6(9)5-8/h7H,3-5H2,1-2H3.
What are the key properties of 3-chloro-1,1-diethoxypropan-2-one?
3-chloro-1,1-diethoxypropan-2-one has a molecular weight of 180.63 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,1-diethoxypropan-2-one is sourced from PubChem (CID 10921139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).