4,4-dichlorooctan-1-ol

C8H16Cl2O — CID 163217193

IUPAC4,4-dichlorooctan-1-ol
SMILESCCCCC(Cl)(Cl)CCCO
InChIInChI=1S/C8H16Cl2O/c1-2-3-5-8(9,10)6-4-7-11/h11H,2-7H2,1H3
InChIKeyIGAGPPVTDCGKIK-UHFFFAOYSA-N
MW199.12 g/mol
LogP3.12
Rot. Bonds6

About 4,4-dichlorooctan-1-ol

4,4-dichlorooctan-1-ol (PubChem CID 163217193) has the molecular formula C8H16Cl2O and a molecular weight of 199.12 g/mol. Its IUPAC name is 4,4-dichlorooctan-1-ol.

Molecular Properties

Compound Name4,4-dichlorooctan-1-ol
PubChem CID163217193
Molecular FormulaC8H16Cl2O
Molecular Weight199.12 g/mol
Exact Mass198.06
IUPAC Name4,4-dichlorooctan-1-ol
SMILESCCCCC(Cl)(Cl)CCCO
InChIInChI=1S/C8H16Cl2O/c1-2-3-5-8(9,10)6-4-7-11/h11H,2-7H2,1H3
InChIKeyIGAGPPVTDCGKIK-UHFFFAOYSA-N
XLogP3.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.12
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4,4-dichlorooctan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dichlorooctan-1-ol?
The IUPAC name of 4,4-dichlorooctan-1-ol (CID 163217193) is 4,4-dichlorooctan-1-ol.
What is the SMILES notation for 4,4-dichlorooctan-1-ol?
The canonical SMILES for 4,4-dichlorooctan-1-ol is CCCCC(Cl)(Cl)CCCO.
What is the InChIKey of 4,4-dichlorooctan-1-ol?
The InChIKey is IGAGPPVTDCGKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl2O/c1-2-3-5-8(9,10)6-4-7-11/h11H,2-7H2,1H3.
What are the key properties of 4,4-dichlorooctan-1-ol?
4,4-dichlorooctan-1-ol has a molecular weight of 199.12 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichlorooctan-1-ol is sourced from PubChem (CID 163217193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).