butan-2-yl 2-chlorobutanoate

C8H15ClO2 — CID 527677

IUPACbutan-2-yl 2-chlorobutanoate
SMILESCCC(C)OC(=O)C(Cl)CC
InChIInChI=1S/C8H15ClO2/c1-4-6(3)11-8(10)7(9)5-2/h6-7H,4-5H2,1-3H3
InChIKeyHRJQRWBJIJWOEO-UHFFFAOYSA-N
MW178.66 g/mol
LogP2.35
Rot. Bonds4

About butan-2-yl 2-chlorobutanoate

butan-2-yl 2-chlorobutanoate (PubChem CID 527677) has the molecular formula C8H15ClO2 and a molecular weight of 178.66 g/mol. Its IUPAC name is butan-2-yl 2-chlorobutanoate.

Molecular Properties

Compound Namebutan-2-yl 2-chlorobutanoate
PubChem CID527677
Molecular FormulaC8H15ClO2
Molecular Weight178.66 g/mol
Exact Mass178.08
IUPAC Namebutan-2-yl 2-chlorobutanoate
SMILESCCC(C)OC(=O)C(Cl)CC
InChIInChI=1S/C8H15ClO2/c1-4-6(3)11-8(10)7(9)5-2/h6-7H,4-5H2,1-3H3
InChIKeyHRJQRWBJIJWOEO-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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 butan-2-yl 2-chlorobutanoate?
The IUPAC name of butan-2-yl 2-chlorobutanoate (CID 527677) is butan-2-yl 2-chlorobutanoate.
What is the SMILES notation for butan-2-yl 2-chlorobutanoate?
The canonical SMILES for butan-2-yl 2-chlorobutanoate is CCC(C)OC(=O)C(Cl)CC.
What is the InChIKey of butan-2-yl 2-chlorobutanoate?
The InChIKey is HRJQRWBJIJWOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2/c1-4-6(3)11-8(10)7(9)5-2/h6-7H,4-5H2,1-3H3.
What are the key properties of butan-2-yl 2-chlorobutanoate?
butan-2-yl 2-chlorobutanoate has a molecular weight of 178.66 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-chlorobutanoate is sourced from PubChem (CID 527677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).