3,3-diethoxypropanoyl chloride

C7H13ClO3 — CID 86719470

IUPAC3,3-diethoxypropanoyl chloride
SMILESCCOC(CC(=O)Cl)OCC
InChIInChI=1S/C7H13ClO3/c1-3-10-7(11-4-2)5-6(8)9/h7H,3-5H2,1-2H3
InChIKeyKRSSEJHHDWDOAM-UHFFFAOYSA-N
MW180.63 g/mol
LogP1.54
Rot. Bonds6

About 3,3-diethoxypropanoyl chloride

3,3-diethoxypropanoyl chloride (PubChem CID 86719470) has the molecular formula C7H13ClO3 and a molecular weight of 180.63 g/mol. Its IUPAC name is 3,3-diethoxypropanoyl chloride.

Molecular Properties

Compound Name3,3-diethoxypropanoyl chloride
PubChem CID86719470
Molecular FormulaC7H13ClO3
Molecular Weight180.63 g/mol
Exact Mass180.06
IUPAC Name3,3-diethoxypropanoyl chloride
SMILESCCOC(CC(=O)Cl)OCC
InChIInChI=1S/C7H13ClO3/c1-3-10-7(11-4-2)5-6(8)9/h7H,3-5H2,1-2H3
InChIKeyKRSSEJHHDWDOAM-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trichloro-4,4-diethoxybutan-2-one
CID 131860335
2-tert-butyl-1H-pyrazol-5-one;3,3-diethoxypropanoyl chloride
CID 157188719
1,1-diethoxy-4,4-dimethylpentan-3-one
CID 13112448
tert-butyl 3,3-diethoxypropanoate
CID 13066056
1-(1-adamantyl)-3,3-diethoxypropan-1-one
CID 115480615
ethyl (3R)-3-ethoxy-3-methoxypropanoate
CID 129409053
1-ethoxy-1-methoxy-4-methylpentan-3-one
CID 145414514
3-[1-(2-methoxyethoxy)propoxy]pentanedioyl dichloride
CID 91117120
2-chloro-N-(2,2-diethoxyethyl)acetamide
CID 12663166
(Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid
CID 102422990
3,3-diethoxy-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one
CID 171945302
3-chloro-1,1-diethoxypropan-2-one
CID 10921139

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxypropanoyl chloride?
The IUPAC name of 3,3-diethoxypropanoyl chloride (CID 86719470) is 3,3-diethoxypropanoyl chloride.
What is the SMILES notation for 3,3-diethoxypropanoyl chloride?
The canonical SMILES for 3,3-diethoxypropanoyl chloride is CCOC(CC(=O)Cl)OCC.
What is the InChIKey of 3,3-diethoxypropanoyl chloride?
The InChIKey is KRSSEJHHDWDOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO3/c1-3-10-7(11-4-2)5-6(8)9/h7H,3-5H2,1-2H3.
What are the key properties of 3,3-diethoxypropanoyl chloride?
3,3-diethoxypropanoyl chloride has a molecular weight of 180.63 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxypropanoyl chloride is sourced from PubChem (CID 86719470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).