1,1,4,5-tetrachlorohexan-2-ol

C6H10Cl4O — CID 87756371

IUPAC1,1,4,5-tetrachlorohexan-2-ol
SMILESCC(Cl)C(Cl)CC(O)C(Cl)Cl
InChIInChI=1S/C6H10Cl4O/c1-3(7)4(8)2-5(11)6(9)10/h3-6,11H,2H2,1H3
InChIKeyXMXFWMLKCHDFMM-UHFFFAOYSA-N
MW239.96 g/mol
LogP2.78
Rot. Bonds4

About 1,1,4,5-tetrachlorohexan-2-ol

1,1,4,5-tetrachlorohexan-2-ol (PubChem CID 87756371) has the molecular formula C6H10Cl4O and a molecular weight of 239.96 g/mol. Its IUPAC name is 1,1,4,5-tetrachlorohexan-2-ol.

Molecular Properties

Compound Name1,1,4,5-tetrachlorohexan-2-ol
PubChem CID87756371
Molecular FormulaC6H10Cl4O
Molecular Weight239.96 g/mol
Exact Mass237.95
IUPAC Name1,1,4,5-tetrachlorohexan-2-ol
SMILESCC(Cl)C(Cl)CC(O)C(Cl)Cl
InChIInChI=1S/C6H10Cl4O/c1-3(7)4(8)2-5(11)6(9)10/h3-6,11H,2H2,1H3
InChIKeyXMXFWMLKCHDFMM-UHFFFAOYSA-N
XLogP2.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.96
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,4,5-tetrachlorohexan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

2,3,5,6,8,9,11,12-octachlorotridecane
CID 169186703
2-chloro-5-methylhexan-3-ol
CID 116863615
dichloro-hydroxy-propan-2-ylphosphanium
CID 88598188
(2R,3R)-2,3-dichloropentane
CID 6431009
(2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol
CID 139115848
1,1-dichlorohexan-2-ol
CID 11019309
chloroform;propan-2-ol
CID 173195035
4,4-dichlorobutane-1,3-diol
CID 22137487
2,3-dichloro-N-methylbutan-1-amine
CID 137401962
chloroform;propane-1,2-diol
CID 159626759
(1S)-1-chloropropane-1,2-diol
CID 57125002
1-(iodoamino)-3-methylbutan-2-ol
CID 88639475

Frequently Asked Questions

What is the IUPAC name of 1,1,4,5-tetrachlorohexan-2-ol?
The IUPAC name of 1,1,4,5-tetrachlorohexan-2-ol (CID 87756371) is 1,1,4,5-tetrachlorohexan-2-ol.
What is the SMILES notation for 1,1,4,5-tetrachlorohexan-2-ol?
The canonical SMILES for 1,1,4,5-tetrachlorohexan-2-ol is CC(Cl)C(Cl)CC(O)C(Cl)Cl.
What is the InChIKey of 1,1,4,5-tetrachlorohexan-2-ol?
The InChIKey is XMXFWMLKCHDFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl4O/c1-3(7)4(8)2-5(11)6(9)10/h3-6,11H,2H2,1H3.
What are the key properties of 1,1,4,5-tetrachlorohexan-2-ol?
1,1,4,5-tetrachlorohexan-2-ol has a molecular weight of 239.96 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,5-tetrachlorohexan-2-ol is sourced from PubChem (CID 87756371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).