1,4-dichloro-1-ethoxybutane-1,3-diol

C6H12Cl2O3 — CID 87238953

IUPAC1,4-dichloro-1-ethoxybutane-1,3-diol
SMILESCCOC(O)(Cl)CC(O)CCl
InChIInChI=1S/C6H12Cl2O3/c1-2-11-6(8,10)3-5(9)4-7/h5,9-10H,2-4H2,1H3
InChIKeyJQABRNHPTASTFQ-UHFFFAOYSA-N
MW203.06 g/mol
LogP0.90
Rot. Bonds5

About 1,4-dichloro-1-ethoxybutane-1,3-diol

1,4-dichloro-1-ethoxybutane-1,3-diol (PubChem CID 87238953) has the molecular formula C6H12Cl2O3 and a molecular weight of 203.06 g/mol. Its IUPAC name is 1,4-dichloro-1-ethoxybutane-1,3-diol.

Molecular Properties

Compound Name1,4-dichloro-1-ethoxybutane-1,3-diol
PubChem CID87238953
Molecular FormulaC6H12Cl2O3
Molecular Weight203.06 g/mol
Exact Mass202.02
IUPAC Name1,4-dichloro-1-ethoxybutane-1,3-diol
SMILESCCOC(O)(Cl)CC(O)CCl
InChIInChI=1S/C6H12Cl2O3/c1-2-11-6(8,10)3-5(9)4-7/h5,9-10H,2-4H2,1H3
InChIKeyJQABRNHPTASTFQ-UHFFFAOYSA-N
XLogP0.90
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.06
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-dichloro-1-ethoxybutane-1,3-diol?
The IUPAC name of 1,4-dichloro-1-ethoxybutane-1,3-diol (CID 87238953) is 1,4-dichloro-1-ethoxybutane-1,3-diol.
What is the SMILES notation for 1,4-dichloro-1-ethoxybutane-1,3-diol?
The canonical SMILES for 1,4-dichloro-1-ethoxybutane-1,3-diol is CCOC(O)(Cl)CC(O)CCl.
What is the InChIKey of 1,4-dichloro-1-ethoxybutane-1,3-diol?
The InChIKey is JQABRNHPTASTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl2O3/c1-2-11-6(8,10)3-5(9)4-7/h5,9-10H,2-4H2,1H3.
What are the key properties of 1,4-dichloro-1-ethoxybutane-1,3-diol?
1,4-dichloro-1-ethoxybutane-1,3-diol has a molecular weight of 203.06 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-1-ethoxybutane-1,3-diol is sourced from PubChem (CID 87238953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).