butyl acetate;1,1,1,2,2,2-hexachloroethane

C8H12Cl6O2 — CID 175016872

IUPACbutyl acetate;1,1,1,2,2,2-hexachloroethane
SMILESCCCCOC(C)=O.ClC(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H12O2.C2Cl6/c1-3-4-5-8-6(2)7;3-1(4,5)2(6,7)8/h3-5H2,1-2H3;
InChIKeyMAPFVUVCRSGEES-UHFFFAOYSA-N
MW352.90 g/mol
LogP5.08
Rot. Bonds3

About butyl acetate;1,1,1,2,2,2-hexachloroethane

butyl acetate;1,1,1,2,2,2-hexachloroethane (PubChem CID 175016872) has the molecular formula C8H12Cl6O2 and a molecular weight of 352.90 g/mol. Its IUPAC name is butyl acetate;1,1,1,2,2,2-hexachloroethane.

Molecular Properties

Compound Namebutyl acetate;1,1,1,2,2,2-hexachloroethane
PubChem CID175016872
Molecular FormulaC8H12Cl6O2
Molecular Weight352.90 g/mol
Exact Mass349.90
IUPAC Namebutyl acetate;1,1,1,2,2,2-hexachloroethane
SMILESCCCCOC(C)=O.ClC(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H12O2.C2Cl6/c1-3-4-5-8-6(2)7;3-1(4,5)2(6,7)8/h3-5H2,1-2H3;
InChIKeyMAPFVUVCRSGEES-UHFFFAOYSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.90
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl acetate;1,1,1,2,2,2-hexachloroethane 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

CID 159701402
CID 159701402
CID 159328585
CID 159328585
CID 87429945
CID 87429945
acetic acid;butyl acetate
CID 158450873
acetic acid;butyl acetate;ethanol
CID 158061279
butane-1,4-diol;butyl acetate
CID 87703873
2-acetyloxyethyl acetate;hexane
CID 137406148
butyl acetate;butyl propanoate
CID 146454532
alumane;hexyl acetate
CID 174832794
azane;tetradecyl acetate
CID 87432458
magnesium;hydride;pentyl acetate
CID 174803356
CID 162323537
CID 162323537

Frequently Asked Questions

What is the IUPAC name of butyl acetate;1,1,1,2,2,2-hexachloroethane?
The IUPAC name of butyl acetate;1,1,1,2,2,2-hexachloroethane (CID 175016872) is butyl acetate;1,1,1,2,2,2-hexachloroethane.
What is the SMILES notation for butyl acetate;1,1,1,2,2,2-hexachloroethane?
The canonical SMILES for butyl acetate;1,1,1,2,2,2-hexachloroethane is CCCCOC(C)=O.ClC(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of butyl acetate;1,1,1,2,2,2-hexachloroethane?
The InChIKey is MAPFVUVCRSGEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C2Cl6/c1-3-4-5-8-6(2)7;3-1(4,5)2(6,7)8/h3-5H2,1-2H3;.
What are the key properties of butyl acetate;1,1,1,2,2,2-hexachloroethane?
butyl acetate;1,1,1,2,2,2-hexachloroethane has a molecular weight of 352.90 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl acetate;1,1,1,2,2,2-hexachloroethane is sourced from PubChem (CID 175016872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).