3-methylbutan-2-yl 4-chlorobutanoate

C9H17ClO2 — CID 527697

IUPAC3-methylbutan-2-yl 4-chlorobutanoate
SMILESCC(C)C(C)OC(=O)CCCCl
InChIInChI=1S/C9H17ClO2/c1-7(2)8(3)12-9(11)5-4-6-10/h7-8H,4-6H2,1-3H3
InChIKeyUIZNZCHJGZHQLN-UHFFFAOYSA-N
MW192.69 g/mol
LogP2.59
Rot. Bonds5

About 3-methylbutan-2-yl 4-chlorobutanoate

3-methylbutan-2-yl 4-chlorobutanoate (PubChem CID 527697) has the molecular formula C9H17ClO2 and a molecular weight of 192.69 g/mol. Its IUPAC name is 3-methylbutan-2-yl 4-chlorobutanoate.

Molecular Properties

Compound Name3-methylbutan-2-yl 4-chlorobutanoate
PubChem CID527697
Molecular FormulaC9H17ClO2
Molecular Weight192.69 g/mol
Exact Mass192.09
IUPAC Name3-methylbutan-2-yl 4-chlorobutanoate
SMILESCC(C)C(C)OC(=O)CCCCl
InChIInChI=1S/C9H17ClO2/c1-7(2)8(3)12-9(11)5-4-6-10/h7-8H,4-6H2,1-3H3
InChIKeyUIZNZCHJGZHQLN-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 52.59
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 3-methylbutan-2-yl 4-chlorobutanoate?
The IUPAC name of 3-methylbutan-2-yl 4-chlorobutanoate (CID 527697) is 3-methylbutan-2-yl 4-chlorobutanoate.
What is the SMILES notation for 3-methylbutan-2-yl 4-chlorobutanoate?
The canonical SMILES for 3-methylbutan-2-yl 4-chlorobutanoate is CC(C)C(C)OC(=O)CCCCl.
What is the InChIKey of 3-methylbutan-2-yl 4-chlorobutanoate?
The InChIKey is UIZNZCHJGZHQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO2/c1-7(2)8(3)12-9(11)5-4-6-10/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-methylbutan-2-yl 4-chlorobutanoate?
3-methylbutan-2-yl 4-chlorobutanoate has a molecular weight of 192.69 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 4-chlorobutanoate is sourced from PubChem (CID 527697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).