2-(4-chlorobutoxy)-1-(2-methylpropoxy)butane

C12H25ClO2 — CID 14551756

IUPAC2-(4-chlorobutoxy)-1-(2-methylpropoxy)butane
SMILESCCC(COCC(C)C)OCCCCCl
InChIInChI=1S/C12H25ClO2/c1-4-12(10-14-9-11(2)3)15-8-6-5-7-13/h11-12H,4-10H2,1-3H3
InChIKeyPUSGEAKPOPEEMS-UHFFFAOYSA-N
MW236.78 g/mol
LogP3.47
Rot. Bonds10

About 2-(4-chlorobutoxy)-1-(2-methylpropoxy)butane

2-(4-chlorobutoxy)-1-(2-methylpropoxy)butane (PubChem CID 14551756) has the molecular formula C12H25ClO2 and a molecular weight of 236.78 g/mol. Its IUPAC name is 2-(4-chlorobutoxy)-1-(2-methylpropoxy)butane.

Molecular Properties

Compound Name2-(4-chlorobutoxy)-1-(2-methylpropoxy)butane
PubChem CID14551756
Molecular FormulaC12H25ClO2
Molecular Weight236.78 g/mol
Exact Mass236.15
IUPAC Name2-(4-chlorobutoxy)-1-(2-methylpropoxy)butane
SMILESCCC(COCC(C)C)OCCCCCl
InChIInChI=1S/C12H25ClO2/c1-4-12(10-14-9-11(2)3)15-8-6-5-7-13/h11-12H,4-10H2,1-3H3
InChIKeyPUSGEAKPOPEEMS-UHFFFAOYSA-N
XLogP3.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.78
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutoxy)-1-(2-methylpropoxy)butane?
The IUPAC name of 2-(4-chlorobutoxy)-1-(2-methylpropoxy)butane (CID 14551756) is 2-(4-chlorobutoxy)-1-(2-methylpropoxy)butane.
What is the SMILES notation for 2-(4-chlorobutoxy)-1-(2-methylpropoxy)butane?
The canonical SMILES for 2-(4-chlorobutoxy)-1-(2-methylpropoxy)butane is CCC(COCC(C)C)OCCCCCl.
What is the InChIKey of 2-(4-chlorobutoxy)-1-(2-methylpropoxy)butane?
The InChIKey is PUSGEAKPOPEEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClO2/c1-4-12(10-14-9-11(2)3)15-8-6-5-7-13/h11-12H,4-10H2,1-3H3.
What are the key properties of 2-(4-chlorobutoxy)-1-(2-methylpropoxy)butane?
2-(4-chlorobutoxy)-1-(2-methylpropoxy)butane has a molecular weight of 236.78 g/mol, XLogP of 3.47, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutoxy)-1-(2-methylpropoxy)butane is sourced from PubChem (CID 14551756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).