2-methylbutan-2-yl 2-chloropropanoate

C8H15ClO2 — CID 523714

IUPAC2-methylbutan-2-yl 2-chloropropanoate
SMILESCCC(C)(C)OC(=O)C(C)Cl
InChIInChI=1S/C8H15ClO2/c1-5-8(3,4)11-7(10)6(2)9/h6H,5H2,1-4H3
InChIKeyKNRRHWZKMSHDMA-UHFFFAOYSA-N
MW178.66 g/mol
LogP2.35
Rot. Bonds3

About 2-methylbutan-2-yl 2-chloropropanoate

2-methylbutan-2-yl 2-chloropropanoate (PubChem CID 523714) has the molecular formula C8H15ClO2 and a molecular weight of 178.66 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-chloropropanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 2-chloropropanoate
PubChem CID523714
Molecular FormulaC8H15ClO2
Molecular Weight178.66 g/mol
Exact Mass178.08
IUPAC Name2-methylbutan-2-yl 2-chloropropanoate
SMILESCCC(C)(C)OC(=O)C(C)Cl
InChIInChI=1S/C8H15ClO2/c1-5-8(3,4)11-7(10)6(2)9/h6H,5H2,1-4H3
InChIKeyKNRRHWZKMSHDMA-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 2-chloropropanoate?
The IUPAC name of 2-methylbutan-2-yl 2-chloropropanoate (CID 523714) is 2-methylbutan-2-yl 2-chloropropanoate.
What is the SMILES notation for 2-methylbutan-2-yl 2-chloropropanoate?
The canonical SMILES for 2-methylbutan-2-yl 2-chloropropanoate is CCC(C)(C)OC(=O)C(C)Cl.
What is the InChIKey of 2-methylbutan-2-yl 2-chloropropanoate?
The InChIKey is KNRRHWZKMSHDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2/c1-5-8(3,4)11-7(10)6(2)9/h6H,5H2,1-4H3.
What are the key properties of 2-methylbutan-2-yl 2-chloropropanoate?
2-methylbutan-2-yl 2-chloropropanoate has a molecular weight of 178.66 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 2-chloropropanoate is sourced from PubChem (CID 523714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).