propan-2-one;1,1,1,2-tetrachloroethane

C5H8Cl4O — CID 19428789

IUPACpropan-2-one;1,1,1,2-tetrachloroethane
SMILESCC(C)=O.ClCC(Cl)(Cl)Cl
InChIInChI=1S/C3H6O.C2H2Cl4/c1-3(2)4;3-1-2(4,5)6/h1-2H3;1H2
InChIKeyMBXKDNSDWFQKOX-UHFFFAOYSA-N
MW225.93 g/mol
LogP3.19
Rot. Bonds

About propan-2-one;1,1,1,2-tetrachloroethane

propan-2-one;1,1,1,2-tetrachloroethane (PubChem CID 19428789) has the molecular formula C5H8Cl4O and a molecular weight of 225.93 g/mol. Its IUPAC name is propan-2-one;1,1,1,2-tetrachloroethane.

Molecular Properties

Compound Namepropan-2-one;1,1,1,2-tetrachloroethane
PubChem CID19428789
Molecular FormulaC5H8Cl4O
Molecular Weight225.93 g/mol
Exact Mass223.93
IUPAC Namepropan-2-one;1,1,1,2-tetrachloroethane
SMILESCC(C)=O.ClCC(Cl)(Cl)Cl
InChIInChI=1S/C3H6O.C2H2Cl4/c1-3(2)4;3-1-2(4,5)6/h1-2H3;1H2
InChIKeyMBXKDNSDWFQKOX-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.93
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,2-tetrachloroethane
CID 12418
acetic acid;bis(1,1,1-trichloropropane)
CID 173372937
acetic acid;1,1,1-trichloropropane
CID 173429794
λ2-stannane;5,5,5-trichloropentan-2-one
CID 171039325
carbonyl dichloride;propan-2-one
CID 161102507
propane;propan-2-one
CID 90822370
acetyl chloride;1,2-dichloroethane
CID 159411616
acetic acid;(dichloromethane);methanol
CID 173388034
ethane;2,2,2-trichloroethyl acetate
CID 143703909
5,5-dichlorooctan-4-one
CID 10987199
Silane-acetone
CID 18680436
argon;propan-2-one
CID 19604749

Frequently Asked Questions

What is the IUPAC name of propan-2-one;1,1,1,2-tetrachloroethane?
The IUPAC name of propan-2-one;1,1,1,2-tetrachloroethane (CID 19428789) is propan-2-one;1,1,1,2-tetrachloroethane.
What is the SMILES notation for propan-2-one;1,1,1,2-tetrachloroethane?
The canonical SMILES for propan-2-one;1,1,1,2-tetrachloroethane is CC(C)=O.ClCC(Cl)(Cl)Cl.
What is the InChIKey of propan-2-one;1,1,1,2-tetrachloroethane?
The InChIKey is MBXKDNSDWFQKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O.C2H2Cl4/c1-3(2)4;3-1-2(4,5)6/h1-2H3;1H2.
What are the key properties of propan-2-one;1,1,1,2-tetrachloroethane?
propan-2-one;1,1,1,2-tetrachloroethane has a molecular weight of 225.93 g/mol, XLogP of 3.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-one;1,1,1,2-tetrachloroethane is sourced from PubChem (CID 19428789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).