1-chloro-3-methoxy-3-methylbutan-2-one

C6H11ClO2 — CID 12922156

IUPAC1-chloro-3-methoxy-3-methylbutan-2-one
SMILESCOC(C)(C)C(=O)CCl
InChIInChI=1S/C6H11ClO2/c1-6(2,9-3)5(8)4-7/h4H2,1-3H3
InChIKeyFWXZFIQYZBZQIE-UHFFFAOYSA-N
MW150.60 g/mol
LogP1.22
Rot. Bonds3

About 1-chloro-3-methoxy-3-methylbutan-2-one

1-chloro-3-methoxy-3-methylbutan-2-one (PubChem CID 12922156) has the molecular formula C6H11ClO2 and a molecular weight of 150.60 g/mol. Its IUPAC name is 1-chloro-3-methoxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-chloro-3-methoxy-3-methylbutan-2-one
PubChem CID12922156
Molecular FormulaC6H11ClO2
Molecular Weight150.60 g/mol
Exact Mass150.04
IUPAC Name1-chloro-3-methoxy-3-methylbutan-2-one
SMILESCOC(C)(C)C(=O)CCl
InChIInChI=1S/C6H11ClO2/c1-6(2,9-3)5(8)4-7/h4H2,1-3H3
InChIKeyFWXZFIQYZBZQIE-UHFFFAOYSA-N
XLogP1.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.60
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-3-methoxy-3-methylbutan-2-one
CID 126974632
1-amino-3-methoxy-3-methylbutan-2-one
CID 103022654
2-methoxy-2,5,5-trimethylhexan-3-one
CID 159398814
2-methoxy-2,6,6-trimethylheptan-3-one
CID 79196927
1,1,5-trimethoxy-5-methylhexane-2,4-dione
CID 165484291
4-chloro-2,2-dimethyl-3-oxobutanoyl chloride
CID 14181858
4-chloro-2,2-dimethyl-3-oxobutanoic acid
CID 19865697
1-chloro-3-methyl-3-(methylamino)butan-2-one
CID 159365192
1-chloro-3,3-difluoropentane-2,4-dione
CID 172791257
2-methoxy-2-methylpropanoate
CID 21283494
1-(2,3-difluorophenyl)-3-methoxy-3-methylbutan-2-one
CID 79202390
dichloromethane;methanol;2-methoxy-2-methylpropane
CID 87545382

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methoxy-3-methylbutan-2-one?
The IUPAC name of 1-chloro-3-methoxy-3-methylbutan-2-one (CID 12922156) is 1-chloro-3-methoxy-3-methylbutan-2-one.
What is the SMILES notation for 1-chloro-3-methoxy-3-methylbutan-2-one?
The canonical SMILES for 1-chloro-3-methoxy-3-methylbutan-2-one is COC(C)(C)C(=O)CCl.
What is the InChIKey of 1-chloro-3-methoxy-3-methylbutan-2-one?
The InChIKey is FWXZFIQYZBZQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO2/c1-6(2,9-3)5(8)4-7/h4H2,1-3H3.
What are the key properties of 1-chloro-3-methoxy-3-methylbutan-2-one?
1-chloro-3-methoxy-3-methylbutan-2-one has a molecular weight of 150.60 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methoxy-3-methylbutan-2-one is sourced from PubChem (CID 12922156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).