6-chloro-4,4-dimethylhexan-2-ol

C8H17ClO — CID 88929127

IUPAC6-chloro-4,4-dimethylhexan-2-ol
SMILESCC(O)CC(C)(C)CCCl
InChIInChI=1S/C8H17ClO/c1-7(10)6-8(2,3)4-5-9/h7,10H,4-6H2,1-3H3
InChIKeySQMYARQPTKVYRY-UHFFFAOYSA-N
MW164.68 g/mol
LogP2.41
Rot. Bonds4

About 6-chloro-4,4-dimethylhexan-2-ol

6-chloro-4,4-dimethylhexan-2-ol (PubChem CID 88929127) has the molecular formula C8H17ClO and a molecular weight of 164.68 g/mol. Its IUPAC name is 6-chloro-4,4-dimethylhexan-2-ol.

Molecular Properties

Compound Name6-chloro-4,4-dimethylhexan-2-ol
PubChem CID88929127
Molecular FormulaC8H17ClO
Molecular Weight164.68 g/mol
Exact Mass164.10
IUPAC Name6-chloro-4,4-dimethylhexan-2-ol
SMILESCC(O)CC(C)(C)CCCl
InChIInChI=1S/C8H17ClO/c1-7(10)6-8(2,3)4-5-9/h7,10H,4-6H2,1-3H3
InChIKeySQMYARQPTKVYRY-UHFFFAOYSA-N
XLogP2.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.68
LogP ≤ 52.41
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 6-chloro-4,4-dimethylhexan-2-ol?
The IUPAC name of 6-chloro-4,4-dimethylhexan-2-ol (CID 88929127) is 6-chloro-4,4-dimethylhexan-2-ol.
What is the SMILES notation for 6-chloro-4,4-dimethylhexan-2-ol?
The canonical SMILES for 6-chloro-4,4-dimethylhexan-2-ol is CC(O)CC(C)(C)CCCl.
What is the InChIKey of 6-chloro-4,4-dimethylhexan-2-ol?
The InChIKey is SQMYARQPTKVYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClO/c1-7(10)6-8(2,3)4-5-9/h7,10H,4-6H2,1-3H3.
What are the key properties of 6-chloro-4,4-dimethylhexan-2-ol?
6-chloro-4,4-dimethylhexan-2-ol has a molecular weight of 164.68 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4,4-dimethylhexan-2-ol is sourced from PubChem (CID 88929127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).