butan-2-yl 2-chloropropanoate

C7H13ClO2 — CID 519977

IUPACbutan-2-yl 2-chloropropanoate
SMILESCCC(C)OC(=O)C(C)Cl
InChIInChI=1S/C7H13ClO2/c1-4-5(2)10-7(9)6(3)8/h5-6H,4H2,1-3H3
InChIKeyKHJJZURERFKRAA-UHFFFAOYSA-N
MW164.63 g/mol
LogP1.96
Rot. Bonds3

About butan-2-yl 2-chloropropanoate

butan-2-yl 2-chloropropanoate (PubChem CID 519977) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is butan-2-yl 2-chloropropanoate.

Molecular Properties

Compound Namebutan-2-yl 2-chloropropanoate
PubChem CID519977
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Namebutan-2-yl 2-chloropropanoate
SMILESCCC(C)OC(=O)C(C)Cl
InChIInChI=1S/C7H13ClO2/c1-4-5(2)10-7(9)6(3)8/h5-6H,4H2,1-3H3
InChIKeyKHJJZURERFKRAA-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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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-chloropropanoate?
The IUPAC name of butan-2-yl 2-chloropropanoate (CID 519977) is butan-2-yl 2-chloropropanoate.
What is the SMILES notation for butan-2-yl 2-chloropropanoate?
The canonical SMILES for butan-2-yl 2-chloropropanoate is CCC(C)OC(=O)C(C)Cl.
What is the InChIKey of butan-2-yl 2-chloropropanoate?
The InChIKey is KHJJZURERFKRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-4-5(2)10-7(9)6(3)8/h5-6H,4H2,1-3H3.
What are the key properties of butan-2-yl 2-chloropropanoate?
butan-2-yl 2-chloropropanoate 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 butan-2-yl 2-chloropropanoate is sourced from PubChem (CID 519977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).