butan-2-one;1,1-dichloroethane

C6H12Cl2O — CID 22157903

IUPACbutan-2-one;1,1-dichloroethane
SMILESCC(Cl)Cl.CCC(C)=O
InChIInChI=1S/C4H8O.C2H4Cl2/c1-3-4(2)5;1-2(3)4/h3H2,1-2H3;2H,1H3
InChIKeyDNMFYPDTIHNZMZ-UHFFFAOYSA-N
MW171.07 g/mol
LogP2.80
Rot. Bonds1

About butan-2-one;1,1-dichloroethane

butan-2-one;1,1-dichloroethane (PubChem CID 22157903) has the molecular formula C6H12Cl2O and a molecular weight of 171.07 g/mol. Its IUPAC name is butan-2-one;1,1-dichloroethane.

Molecular Properties

Compound Namebutan-2-one;1,1-dichloroethane
PubChem CID22157903
Molecular FormulaC6H12Cl2O
Molecular Weight171.07 g/mol
Exact Mass170.03
IUPAC Namebutan-2-one;1,1-dichloroethane
SMILESCC(Cl)Cl.CCC(C)=O
InChIInChI=1S/C4H8O.C2H4Cl2/c1-3-4(2)5;1-2(3)4/h3H2,1-2H3;2H,1H3
InChIKeyDNMFYPDTIHNZMZ-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.07
LogP ≤ 52.80
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

butan-2-one;ethane;2-methylpropane
CID 145444223
bis(butan-2-one);methane
CID 160665705
butan-2-one;ethane
CID 158905935
butan-2-one;dichlorocobalt
CID 158828987
butan-2-one;ethane;propane
CID 169173049
butan-2-one;oxotin
CID 57474512
butan-2-one;methane;propan-2-one
CID 159882043
butan-2-one;methanol;hydrate
CID 18949731
butan-2-one;methane;propan-2-one
CID 157260382
acetylene;butan-2-one
CID 145415849
butane-2,3-dione;butan-2-one
CID 158086231
butan-2-one;bis(2,2-dimethylpropane)
CID 162008029

Frequently Asked Questions

What is the IUPAC name of butan-2-one;1,1-dichloroethane?
The IUPAC name of butan-2-one;1,1-dichloroethane (CID 22157903) is butan-2-one;1,1-dichloroethane.
What is the SMILES notation for butan-2-one;1,1-dichloroethane?
The canonical SMILES for butan-2-one;1,1-dichloroethane is CC(Cl)Cl.CCC(C)=O.
What is the InChIKey of butan-2-one;1,1-dichloroethane?
The InChIKey is DNMFYPDTIHNZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.C2H4Cl2/c1-3-4(2)5;1-2(3)4/h3H2,1-2H3;2H,1H3.
What are the key properties of butan-2-one;1,1-dichloroethane?
butan-2-one;1,1-dichloroethane has a molecular weight of 171.07 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;1,1-dichloroethane is sourced from PubChem (CID 22157903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).