(2-chloro-3-methylbut-3-enyl) acetate

C7H11ClO2 — CID 13415298

IUPAC(2-chloro-3-methylbut-3-enyl) acetate
SMILESC=C(C)C(Cl)COC(C)=O
InChIInChI=1S/C7H11ClO2/c1-5(2)7(8)4-10-6(3)9/h7H,1,4H2,2-3H3
InChIKeyXBHOPQWQWYJXRY-UHFFFAOYSA-N
MW162.62 g/mol
LogP1.73
Rot. Bonds3

About (2-chloro-3-methylbut-3-enyl) acetate

(2-chloro-3-methylbut-3-enyl) acetate (PubChem CID 13415298) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is (2-chloro-3-methylbut-3-enyl) acetate.

Molecular Properties

Compound Name(2-chloro-3-methylbut-3-enyl) acetate
PubChem CID13415298
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Name(2-chloro-3-methylbut-3-enyl) acetate
SMILESC=C(C)C(Cl)COC(C)=O
InChIInChI=1S/C7H11ClO2/c1-5(2)7(8)4-10-6(3)9/h7H,1,4H2,2-3H3
InChIKeyXBHOPQWQWYJXRY-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-methylbut-3-enyl) acetate?
The IUPAC name of (2-chloro-3-methylbut-3-enyl) acetate (CID 13415298) is (2-chloro-3-methylbut-3-enyl) acetate.
What is the SMILES notation for (2-chloro-3-methylbut-3-enyl) acetate?
The canonical SMILES for (2-chloro-3-methylbut-3-enyl) acetate is C=C(C)C(Cl)COC(C)=O.
What is the InChIKey of (2-chloro-3-methylbut-3-enyl) acetate?
The InChIKey is XBHOPQWQWYJXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-5(2)7(8)4-10-6(3)9/h7H,1,4H2,2-3H3.
What are the key properties of (2-chloro-3-methylbut-3-enyl) acetate?
(2-chloro-3-methylbut-3-enyl) acetate has a molecular weight of 162.62 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-methylbut-3-enyl) acetate is sourced from PubChem (CID 13415298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).