4-chloro-2,2-dimethylbutan-1-ol

C6H13ClO — CID 55301464

IUPAC4-chloro-2,2-dimethylbutan-1-ol
SMILESCC(C)(CO)CCCl
InChIInChI=1S/C6H13ClO/c1-6(2,5-8)3-4-7/h8H,3-5H2,1-2H3
InChIKeyYFNUFJPVGUIACT-UHFFFAOYSA-N
MW136.62 g/mol
LogP1.63
Rot. Bonds3

About 4-chloro-2,2-dimethylbutan-1-ol

4-chloro-2,2-dimethylbutan-1-ol (PubChem CID 55301464) has the molecular formula C6H13ClO and a molecular weight of 136.62 g/mol. Its IUPAC name is 4-chloro-2,2-dimethylbutan-1-ol.

Molecular Properties

Compound Name4-chloro-2,2-dimethylbutan-1-ol
PubChem CID55301464
Molecular FormulaC6H13ClO
Molecular Weight136.62 g/mol
Exact Mass136.07
IUPAC Name4-chloro-2,2-dimethylbutan-1-ol
SMILESCC(C)(CO)CCCl
InChIInChI=1S/C6H13ClO/c1-6(2,5-8)3-4-7/h8H,3-5H2,1-2H3
InChIKeyYFNUFJPVGUIACT-UHFFFAOYSA-N
XLogP1.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.62
LogP ≤ 51.63
H-Bond Donors ≤ 51
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 4-chloro-2,2-dimethylbutan-1-ol?
The IUPAC name of 4-chloro-2,2-dimethylbutan-1-ol (CID 55301464) is 4-chloro-2,2-dimethylbutan-1-ol.
What is the SMILES notation for 4-chloro-2,2-dimethylbutan-1-ol?
The canonical SMILES for 4-chloro-2,2-dimethylbutan-1-ol is CC(C)(CO)CCCl.
What is the InChIKey of 4-chloro-2,2-dimethylbutan-1-ol?
The InChIKey is YFNUFJPVGUIACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClO/c1-6(2,5-8)3-4-7/h8H,3-5H2,1-2H3.
What are the key properties of 4-chloro-2,2-dimethylbutan-1-ol?
4-chloro-2,2-dimethylbutan-1-ol has a molecular weight of 136.62 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2-dimethylbutan-1-ol is sourced from PubChem (CID 55301464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).