1-chloro-2,2-dimethylbutane

C6H13Cl — CID 524244

IUPAC1-chloro-2,2-dimethylbutane
SMILESCCC(C)(C)CCl
InChIInChI=1S/C6H13Cl/c1-4-6(2,3)5-7/h4-5H2,1-3H3
InChIKeyJRUIYWSZTLWHME-UHFFFAOYSA-N
MW120.62 g/mol
LogP2.66
Rot. Bonds2

About 1-chloro-2,2-dimethylbutane

1-chloro-2,2-dimethylbutane (PubChem CID 524244) has the molecular formula C6H13Cl and a molecular weight of 120.62 g/mol. Its IUPAC name is 1-chloro-2,2-dimethylbutane.

Molecular Properties

Compound Name1-chloro-2,2-dimethylbutane
PubChem CID524244
Molecular FormulaC6H13Cl
Molecular Weight120.62 g/mol
Exact Mass120.07
IUPAC Name1-chloro-2,2-dimethylbutane
SMILESCCC(C)(C)CCl
InChIInChI=1S/C6H13Cl/c1-4-6(2,3)5-7/h4-5H2,1-3H3
InChIKeyJRUIYWSZTLWHME-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.62
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-2,2-dimethylbutane?
The IUPAC name of 1-chloro-2,2-dimethylbutane (CID 524244) is 1-chloro-2,2-dimethylbutane.
What is the SMILES notation for 1-chloro-2,2-dimethylbutane?
The canonical SMILES for 1-chloro-2,2-dimethylbutane is CCC(C)(C)CCl.
What is the InChIKey of 1-chloro-2,2-dimethylbutane?
The InChIKey is JRUIYWSZTLWHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13Cl/c1-4-6(2,3)5-7/h4-5H2,1-3H3.
What are the key properties of 1-chloro-2,2-dimethylbutane?
1-chloro-2,2-dimethylbutane has a molecular weight of 120.62 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,2-dimethylbutane is sourced from PubChem (CID 524244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).