2,3,6,6-tetrachlorohexane-1,4-diol

C6H10Cl4O2 — CID 57139385

IUPAC2,3,6,6-tetrachlorohexane-1,4-diol
SMILESOCC(Cl)C(Cl)C(O)CC(Cl)Cl
InChIInChI=1S/C6H10Cl4O2/c7-3(2-11)6(10)4(12)1-5(8)9/h3-6,11-12H,1-2H2
InChIKeyUYBJCGBGCZNTTB-UHFFFAOYSA-N
MW255.96 g/mol
LogP1.75
Rot. Bonds5

About 2,3,6,6-tetrachlorohexane-1,4-diol

2,3,6,6-tetrachlorohexane-1,4-diol (PubChem CID 57139385) has the molecular formula C6H10Cl4O2 and a molecular weight of 255.96 g/mol. Its IUPAC name is 2,3,6,6-tetrachlorohexane-1,4-diol.

Molecular Properties

Compound Name2,3,6,6-tetrachlorohexane-1,4-diol
PubChem CID57139385
Molecular FormulaC6H10Cl4O2
Molecular Weight255.96 g/mol
Exact Mass253.94
IUPAC Name2,3,6,6-tetrachlorohexane-1,4-diol
SMILESOCC(Cl)C(Cl)C(O)CC(Cl)Cl
InChIInChI=1S/C6H10Cl4O2/c7-3(2-11)6(10)4(12)1-5(8)9/h3-6,11-12H,1-2H2
InChIKeyUYBJCGBGCZNTTB-UHFFFAOYSA-N
XLogP1.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.96
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,6-tetrachlorohexane-1,5-diol
CID 87115034
3,3-dichloropropane-1,1-diol
CID 87509351
azane;2,2-dichloroethanol
CID 87173184
icosakis(2,2-dichloroethanol);methanol
CID 173499766
2,2-dichloroethanol;(dichloromethane)
CID 173081076
1-chloropropane-1,2,3-triol;hydrate
CID 141440850
(2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol
CID 139115848
2-bromo-3-chlorobutane-1,4-diol
CID 23322658
azane;2,2-dichloroethanol;nonakis(dichloromethane)
CID 173068778
(2R,3R)-3-chlorohexane-1,2-diol
CID 13429724
chloroform;propane-1,2-diol
CID 159626759
CID 175818048
CID 175818048

Frequently Asked Questions

What is the IUPAC name of 2,3,6,6-tetrachlorohexane-1,4-diol?
The IUPAC name of 2,3,6,6-tetrachlorohexane-1,4-diol (CID 57139385) is 2,3,6,6-tetrachlorohexane-1,4-diol.
What is the SMILES notation for 2,3,6,6-tetrachlorohexane-1,4-diol?
The canonical SMILES for 2,3,6,6-tetrachlorohexane-1,4-diol is OCC(Cl)C(Cl)C(O)CC(Cl)Cl.
What is the InChIKey of 2,3,6,6-tetrachlorohexane-1,4-diol?
The InChIKey is UYBJCGBGCZNTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl4O2/c7-3(2-11)6(10)4(12)1-5(8)9/h3-6,11-12H,1-2H2.
What are the key properties of 2,3,6,6-tetrachlorohexane-1,4-diol?
2,3,6,6-tetrachlorohexane-1,4-diol has a molecular weight of 255.96 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,6-tetrachlorohexane-1,4-diol is sourced from PubChem (CID 57139385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).