1,1,1-trichloro-4,4-diethoxybutan-2-one

C8H13Cl3O3 — CID 131860335

IUPAC1,1,1-trichloro-4,4-diethoxybutan-2-one
SMILESCCOC(CC(=O)C(Cl)(Cl)Cl)OCC
InChIInChI=1S/C8H13Cl3O3/c1-3-13-7(14-4-2)5-6(12)8(9,10)11/h7H,3-5H2,1-2H3
InChIKeyBQULNCMSBPMXRF-UHFFFAOYSA-N
MW263.55 g/mol
LogP2.71
Rot. Bonds6

About 1,1,1-trichloro-4,4-diethoxybutan-2-one

1,1,1-trichloro-4,4-diethoxybutan-2-one (PubChem CID 131860335) has the molecular formula C8H13Cl3O3 and a molecular weight of 263.55 g/mol. Its IUPAC name is 1,1,1-trichloro-4,4-diethoxybutan-2-one.

Molecular Properties

Compound Name1,1,1-trichloro-4,4-diethoxybutan-2-one
PubChem CID131860335
Molecular FormulaC8H13Cl3O3
Molecular Weight263.55 g/mol
Exact Mass261.99
IUPAC Name1,1,1-trichloro-4,4-diethoxybutan-2-one
SMILESCCOC(CC(=O)C(Cl)(Cl)Cl)OCC
InChIInChI=1S/C8H13Cl3O3/c1-3-13-7(14-4-2)5-6(12)8(9,10)11/h7H,3-5H2,1-2H3
InChIKeyBQULNCMSBPMXRF-UHFFFAOYSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.55
LogP ≤ 52.71
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'}

Analyze 1,1,1-trichloro-4,4-diethoxybutan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

1,1-diethoxy-4,4-dimethylpentan-3-one
CID 13112448
3,3-diethoxypropanoyl chloride
CID 86719470
tert-butyl 3,3-diethoxypropanoate
CID 13066056
1,1,1,3,4-pentachloro-4-ethoxybutan-2-one
CID 12033907
ethyl (3R)-3-ethoxy-3-methoxypropanoate
CID 129409053
1,1,1-trichloropentan-2-one
CID 87815684
ethyl 2,2-dichloro-3,3-diethoxypropanoate
CID 14926947
1-ethoxy-1-methoxy-4-methylpentan-3-one
CID 145414514
3-chloro-4,4-diethoxybutan-2-one
CID 12721726
2-chloro-N-(2,2-diethoxyethyl)acetamide
CID 12663166
diethyl 2-(2,2-diethoxyethyl)-2-methylpropanedioate
CID 12825638
(Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid
CID 102422990

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-4,4-diethoxybutan-2-one?
The IUPAC name of 1,1,1-trichloro-4,4-diethoxybutan-2-one (CID 131860335) is 1,1,1-trichloro-4,4-diethoxybutan-2-one.
What is the SMILES notation for 1,1,1-trichloro-4,4-diethoxybutan-2-one?
The canonical SMILES for 1,1,1-trichloro-4,4-diethoxybutan-2-one is CCOC(CC(=O)C(Cl)(Cl)Cl)OCC.
What is the InChIKey of 1,1,1-trichloro-4,4-diethoxybutan-2-one?
The InChIKey is BQULNCMSBPMXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl3O3/c1-3-13-7(14-4-2)5-6(12)8(9,10)11/h7H,3-5H2,1-2H3.
What are the key properties of 1,1,1-trichloro-4,4-diethoxybutan-2-one?
1,1,1-trichloro-4,4-diethoxybutan-2-one has a molecular weight of 263.55 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-4,4-diethoxybutan-2-one is sourced from PubChem (CID 131860335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).