2-(3-chloro-2-methylpropoxy)-2-methylbutane

C9H19ClO — CID 22568271

IUPAC2-(3-chloro-2-methylpropoxy)-2-methylbutane
SMILESCCC(C)(C)OCC(C)CCl
InChIInChI=1S/C9H19ClO/c1-5-9(3,4)11-7-8(2)6-10/h8H,5-7H2,1-4H3
InChIKeyAZCIRSUIMQSNQU-UHFFFAOYSA-N
MW178.70 g/mol
LogP3.07
Rot. Bonds5

About 2-(3-chloro-2-methylpropoxy)-2-methylbutane

2-(3-chloro-2-methylpropoxy)-2-methylbutane (PubChem CID 22568271) has the molecular formula C9H19ClO and a molecular weight of 178.70 g/mol. Its IUPAC name is 2-(3-chloro-2-methylpropoxy)-2-methylbutane.

Molecular Properties

Compound Name2-(3-chloro-2-methylpropoxy)-2-methylbutane
PubChem CID22568271
Molecular FormulaC9H19ClO
Molecular Weight178.70 g/mol
Exact Mass178.11
IUPAC Name2-(3-chloro-2-methylpropoxy)-2-methylbutane
SMILESCCC(C)(C)OCC(C)CCl
InChIInChI=1S/C9H19ClO/c1-5-9(3,4)11-7-8(2)6-10/h8H,5-7H2,1-4H3
InChIKeyAZCIRSUIMQSNQU-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
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 2-(3-chloro-2-methylpropoxy)-2-methylbutane?
The IUPAC name of 2-(3-chloro-2-methylpropoxy)-2-methylbutane (CID 22568271) is 2-(3-chloro-2-methylpropoxy)-2-methylbutane.
What is the SMILES notation for 2-(3-chloro-2-methylpropoxy)-2-methylbutane?
The canonical SMILES for 2-(3-chloro-2-methylpropoxy)-2-methylbutane is CCC(C)(C)OCC(C)CCl.
What is the InChIKey of 2-(3-chloro-2-methylpropoxy)-2-methylbutane?
The InChIKey is AZCIRSUIMQSNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO/c1-5-9(3,4)11-7-8(2)6-10/h8H,5-7H2,1-4H3.
What are the key properties of 2-(3-chloro-2-methylpropoxy)-2-methylbutane?
2-(3-chloro-2-methylpropoxy)-2-methylbutane has a molecular weight of 178.70 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylpropoxy)-2-methylbutane is sourced from PubChem (CID 22568271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).