(1-chloro-2-methylbutan-2-yl) acetate

C7H13ClO2 — CID 23269035

IUPAC(1-chloro-2-methylbutan-2-yl) acetate
SMILESCCC(C)(CCl)OC(C)=O
InChIInChI=1S/C7H13ClO2/c1-4-7(3,5-8)10-6(2)9/h4-5H2,1-3H3
InChIKeySXZBIVVSSQGNHR-UHFFFAOYSA-N
MW164.63 g/mol
LogP1.96
Rot. Bonds3

About (1-chloro-2-methylbutan-2-yl) acetate

(1-chloro-2-methylbutan-2-yl) acetate (PubChem CID 23269035) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is (1-chloro-2-methylbutan-2-yl) acetate.

Molecular Properties

Compound Name(1-chloro-2-methylbutan-2-yl) acetate
PubChem CID23269035
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name(1-chloro-2-methylbutan-2-yl) acetate
SMILESCCC(C)(CCl)OC(C)=O
InChIInChI=1S/C7H13ClO2/c1-4-7(3,5-8)10-6(2)9/h4-5H2,1-3H3
InChIKeySXZBIVVSSQGNHR-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 51.96
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-chloro-2-methylbutan-2-yl) prop-2-enoate
CID 20643700
4-methylheptan-4-yl acetate
CID 58165665
3-methylnon-6-en-3-yl acetate
CID 131887994
2-ethoxypropan-2-yl acetate
CID 19889183
(2-ethoxy-3-methylbutan-2-yl) acetate
CID 141070948
(1-chloro-2-cyanopropan-2-yl) acetate
CID 55303868
(3-ethyl-4,4,5,5-tetramethylhexan-3-yl) acetate
CID 143331495
3-carbonochloridoylpentan-3-yl acetate
CID 15557603
2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate
CID 6436690
2,4-dimethyloctan-4-yl acetate
CID 13307726
tert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate
CID 22559387
(1-amino-2-methyl-1-oxobutan-2-yl) acetate
CID 87348306

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-methylbutan-2-yl) acetate?
The IUPAC name of (1-chloro-2-methylbutan-2-yl) acetate (CID 23269035) is (1-chloro-2-methylbutan-2-yl) acetate.
What is the SMILES notation for (1-chloro-2-methylbutan-2-yl) acetate?
The canonical SMILES for (1-chloro-2-methylbutan-2-yl) acetate is CCC(C)(CCl)OC(C)=O.
What is the InChIKey of (1-chloro-2-methylbutan-2-yl) acetate?
The InChIKey is SXZBIVVSSQGNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-4-7(3,5-8)10-6(2)9/h4-5H2,1-3H3.
What are the key properties of (1-chloro-2-methylbutan-2-yl) acetate?
(1-chloro-2-methylbutan-2-yl) acetate has a molecular weight of 164.63 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-methylbutan-2-yl) acetate is sourced from PubChem (CID 23269035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).