1-chloro-2-methyl-1-(2-methylpropoxy)butane

C9H19ClO — CID 23124420

IUPAC1-chloro-2-methyl-1-(2-methylpropoxy)butane
SMILESCCC(C)C(Cl)OCC(C)C
InChIInChI=1S/C9H19ClO/c1-5-8(4)9(10)11-6-7(2)3/h7-9H,5-6H2,1-4H3
InChIKeyGTBVUGKTLLAKFX-UHFFFAOYSA-N
MW178.70 g/mol
LogP3.27
Rot. Bonds5

About 1-chloro-2-methyl-1-(2-methylpropoxy)butane

1-chloro-2-methyl-1-(2-methylpropoxy)butane (PubChem CID 23124420) has the molecular formula C9H19ClO and a molecular weight of 178.70 g/mol. Its IUPAC name is 1-chloro-2-methyl-1-(2-methylpropoxy)butane.

Molecular Properties

Compound Name1-chloro-2-methyl-1-(2-methylpropoxy)butane
PubChem CID23124420
Molecular FormulaC9H19ClO
Molecular Weight178.70 g/mol
Exact Mass178.11
IUPAC Name1-chloro-2-methyl-1-(2-methylpropoxy)butane
SMILESCCC(C)C(Cl)OCC(C)C
InChIInChI=1S/C9H19ClO/c1-5-8(4)9(10)11-6-7(2)3/h7-9H,5-6H2,1-4H3
InChIKeyGTBVUGKTLLAKFX-UHFFFAOYSA-N
XLogP3.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.70
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-chloro-2-methyl-1-(2-methylpropoxy)butane?
The IUPAC name of 1-chloro-2-methyl-1-(2-methylpropoxy)butane (CID 23124420) is 1-chloro-2-methyl-1-(2-methylpropoxy)butane.
What is the SMILES notation for 1-chloro-2-methyl-1-(2-methylpropoxy)butane?
The canonical SMILES for 1-chloro-2-methyl-1-(2-methylpropoxy)butane is CCC(C)C(Cl)OCC(C)C.
What is the InChIKey of 1-chloro-2-methyl-1-(2-methylpropoxy)butane?
The InChIKey is GTBVUGKTLLAKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO/c1-5-8(4)9(10)11-6-7(2)3/h7-9H,5-6H2,1-4H3.
What are the key properties of 1-chloro-2-methyl-1-(2-methylpropoxy)butane?
1-chloro-2-methyl-1-(2-methylpropoxy)butane has a molecular weight of 178.70 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methyl-1-(2-methylpropoxy)butane is sourced from PubChem (CID 23124420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).