1,4-dichlorobutane-1,1-diol

C4H8Cl2O2 — CID 102601961

IUPAC1,4-dichlorobutane-1,1-diol
SMILESOC(O)(Cl)CCCCl
InChIInChI=1S/C4H8Cl2O2/c5-3-1-2-4(6,7)8/h7-8H,1-3H2
InChIKeyYBKBPQDCHHVCHS-UHFFFAOYSA-N
MW159.01 g/mol
LogP0.88
Rot. Bonds3

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

1,4-dichlorobutane-1,1-diol (PubChem CID 102601961) has the molecular formula C4H8Cl2O2 and a molecular weight of 159.01 g/mol. Its IUPAC name is 1,4-dichlorobutane-1,1-diol.

Molecular Properties

Compound Name1,4-dichlorobutane-1,1-diol
PubChem CID102601961
Molecular FormulaC4H8Cl2O2
Molecular Weight159.01 g/mol
Exact Mass157.99
IUPAC Name1,4-dichlorobutane-1,1-diol
SMILESOC(O)(Cl)CCCCl
InChIInChI=1S/C4H8Cl2O2/c5-3-1-2-4(6,7)8/h7-8H,1-3H2
InChIKeyYBKBPQDCHHVCHS-UHFFFAOYSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dichlorobutane-1,1-diol?
The IUPAC name of 1,4-dichlorobutane-1,1-diol (CID 102601961) is 1,4-dichlorobutane-1,1-diol.
What is the SMILES notation for 1,4-dichlorobutane-1,1-diol?
The canonical SMILES for 1,4-dichlorobutane-1,1-diol is OC(O)(Cl)CCCCl.
What is the InChIKey of 1,4-dichlorobutane-1,1-diol?
The InChIKey is YBKBPQDCHHVCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Cl2O2/c5-3-1-2-4(6,7)8/h7-8H,1-3H2.
What are the key properties of 1,4-dichlorobutane-1,1-diol?
1,4-dichlorobutane-1,1-diol has a molecular weight of 159.01 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichlorobutane-1,1-diol is sourced from PubChem (CID 102601961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).