1,4-dichlorobut-3-yn-2-yl acetate

C6H6Cl2O2 — CID 14568696

IUPAC1,4-dichlorobut-3-yn-2-yl acetate
SMILESCC(=O)OC(C#CCl)CCl
InChIInChI=1S/C6H6Cl2O2/c1-5(9)10-6(4-8)2-3-7/h6H,4H2,1H3
InChIKeyAIMCSGJTJBMVJP-UHFFFAOYSA-N
MW181.02 g/mol
LogP1.36
Rot. Bonds2

About 1,4-dichlorobut-3-yn-2-yl acetate

1,4-dichlorobut-3-yn-2-yl acetate (PubChem CID 14568696) has the molecular formula C6H6Cl2O2 and a molecular weight of 181.02 g/mol. Its IUPAC name is 1,4-dichlorobut-3-yn-2-yl acetate.

Molecular Properties

Compound Name1,4-dichlorobut-3-yn-2-yl acetate
PubChem CID14568696
Molecular FormulaC6H6Cl2O2
Molecular Weight181.02 g/mol
Exact Mass179.97
IUPAC Name1,4-dichlorobut-3-yn-2-yl acetate
SMILESCC(=O)OC(C#CCl)CCl
InChIInChI=1S/C6H6Cl2O2/c1-5(9)10-6(4-8)2-3-7/h6H,4H2,1H3
InChIKeyAIMCSGJTJBMVJP-UHFFFAOYSA-N
XLogP1.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.02
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,4-dichlorobut-3-yn-2-yl acetate 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-chlorobutan-2-yl acetate
CID 12575174
[(2S)-1-chloro-3-oxopropan-2-yl] acetate
CID 87405340
1-(1,2-dichloroethoxy)ethyl acetate
CID 19766036
1-chlorobut-3-en-2-yl acetate
CID 12671643
[1-chloro-3-(chloromethoxy)propan-2-yl] acetate
CID 172857835
(2-acetyloxy-1,2-dichloroethyl) acetate
CID 536148
[(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate
CID 88810997
propan-2-yl (3S)-3-acetyloxy-4-chlorobutanoate
CID 101216826
1-cyanobut-3-enyl acetate
CID 73018161
(1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate
CID 133065141
(1-chloro-4-oxoheptan-2-yl) acetate
CID 86218357
[(1R)-4-bromo-1-cyanobutyl] acetate
CID 102294115

Frequently Asked Questions

What is the IUPAC name of 1,4-dichlorobut-3-yn-2-yl acetate?
The IUPAC name of 1,4-dichlorobut-3-yn-2-yl acetate (CID 14568696) is 1,4-dichlorobut-3-yn-2-yl acetate.
What is the SMILES notation for 1,4-dichlorobut-3-yn-2-yl acetate?
The canonical SMILES for 1,4-dichlorobut-3-yn-2-yl acetate is CC(=O)OC(C#CCl)CCl.
What is the InChIKey of 1,4-dichlorobut-3-yn-2-yl acetate?
The InChIKey is AIMCSGJTJBMVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2O2/c1-5(9)10-6(4-8)2-3-7/h6H,4H2,1H3.
What are the key properties of 1,4-dichlorobut-3-yn-2-yl acetate?
1,4-dichlorobut-3-yn-2-yl acetate has a molecular weight of 181.02 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichlorobut-3-yn-2-yl acetate is sourced from PubChem (CID 14568696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).