4,4-dichlorobutane-1,3-diol

C4H8Cl2O2 — CID 22137487

IUPAC4,4-dichlorobutane-1,3-diol
SMILESOCCC(O)C(Cl)Cl
InChIInChI=1S/C4H8Cl2O2/c5-4(6)3(8)1-2-7/h3-4,7-8H,1-2H2
InChIKeyDXLLGHLFXQZSJF-UHFFFAOYSA-N
MW159.01 g/mol
LogP0.53
Rot. Bonds3

About 4,4-dichlorobutane-1,3-diol

4,4-dichlorobutane-1,3-diol (PubChem CID 22137487) has the molecular formula C4H8Cl2O2 and a molecular weight of 159.01 g/mol. Its IUPAC name is 4,4-dichlorobutane-1,3-diol.

Molecular Properties

Compound Name4,4-dichlorobutane-1,3-diol
PubChem CID22137487
Molecular FormulaC4H8Cl2O2
Molecular Weight159.01 g/mol
Exact Mass157.99
IUPAC Name4,4-dichlorobutane-1,3-diol
SMILESOCCC(O)C(Cl)Cl
InChIInChI=1S/C4H8Cl2O2/c5-4(6)3(8)1-2-7/h3-4,7-8H,1-2H2
InChIKeyDXLLGHLFXQZSJF-UHFFFAOYSA-N
XLogP0.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.01
LogP ≤ 50.53
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

4,5-dichlorodecane-1,3,6,10-tetrol
CID 19107662
1,1-dichlorohexan-2-ol
CID 11019309
heptane-1,2,3,4,5,7-hexol
CID 88922638
2-(hydroxymethyl)pentane-1,3,5-triol
CID 123357506
3-(1,2-dihydroxyethyl)hexane-1,2,4,6-tetrol
CID 90970017
(3R,4R)-hex-5-ene-1,3,4-triol
CID 121404469
octane-1,3,4,5-tetrol
CID 18506400
1,2-diaminopentane-1,3,5-triol
CID 57298099
4-ethylhexane-1,3-diol
CID 57229845
(3R)-heptane-1,3,4,6-tetrol
CID 89087097
6-(2,3,4,6-tetrahydroxyhexylamino)hexane-1,3,4,5-tetrol
CID 171850439
4,4,4-trichloro-3-(dichloromethyl)butan-1-ol
CID 88664230

Frequently Asked Questions

What is the IUPAC name of 4,4-dichlorobutane-1,3-diol?
The IUPAC name of 4,4-dichlorobutane-1,3-diol (CID 22137487) is 4,4-dichlorobutane-1,3-diol.
What is the SMILES notation for 4,4-dichlorobutane-1,3-diol?
The canonical SMILES for 4,4-dichlorobutane-1,3-diol is OCCC(O)C(Cl)Cl.
What is the InChIKey of 4,4-dichlorobutane-1,3-diol?
The InChIKey is DXLLGHLFXQZSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Cl2O2/c5-4(6)3(8)1-2-7/h3-4,7-8H,1-2H2.
What are the key properties of 4,4-dichlorobutane-1,3-diol?
4,4-dichlorobutane-1,3-diol has a molecular weight of 159.01 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichlorobutane-1,3-diol is sourced from PubChem (CID 22137487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).