ethyl 4,4-dichloro-2-(2,2-dichloroethyl)-2-hydroxybutanoate

C8H12Cl4O3 — CID 10017551

IUPACethyl 4,4-dichloro-2-(2,2-dichloroethyl)-2-hydroxybutanoate
SMILESCCOC(=O)C(O)(CC(Cl)Cl)CC(Cl)Cl
InChIInChI=1S/C8H12Cl4O3/c1-2-15-7(13)8(14,3-5(9)10)4-6(11)12/h5-6,14H,2-4H2,1H3
InChIKeyYGSIDENSHUYMIN-UHFFFAOYSA-N
MW297.99 g/mol
LogP2.67
Rot. Bonds6

About ethyl 4,4-dichloro-2-(2,2-dichloroethyl)-2-hydroxybutanoate

ethyl 4,4-dichloro-2-(2,2-dichloroethyl)-2-hydroxybutanoate (PubChem CID 10017551) has the molecular formula C8H12Cl4O3 and a molecular weight of 297.99 g/mol. Its IUPAC name is ethyl 4,4-dichloro-2-(2,2-dichloroethyl)-2-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4,4-dichloro-2-(2,2-dichloroethyl)-2-hydroxybutanoate
PubChem CID10017551
Molecular FormulaC8H12Cl4O3
Molecular Weight297.99 g/mol
Exact Mass295.95
IUPAC Nameethyl 4,4-dichloro-2-(2,2-dichloroethyl)-2-hydroxybutanoate
SMILESCCOC(=O)C(O)(CC(Cl)Cl)CC(Cl)Cl
InChIInChI=1S/C8H12Cl4O3/c1-2-15-7(13)8(14,3-5(9)10)4-6(11)12/h5-6,14H,2-4H2,1H3
InChIKeyYGSIDENSHUYMIN-UHFFFAOYSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.99
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dichloro-2-(2,2-dichloroethyl)-2-hydroxybutanoate?
The IUPAC name of ethyl 4,4-dichloro-2-(2,2-dichloroethyl)-2-hydroxybutanoate (CID 10017551) is ethyl 4,4-dichloro-2-(2,2-dichloroethyl)-2-hydroxybutanoate.
What is the SMILES notation for ethyl 4,4-dichloro-2-(2,2-dichloroethyl)-2-hydroxybutanoate?
The canonical SMILES for ethyl 4,4-dichloro-2-(2,2-dichloroethyl)-2-hydroxybutanoate is CCOC(=O)C(O)(CC(Cl)Cl)CC(Cl)Cl.
What is the InChIKey of ethyl 4,4-dichloro-2-(2,2-dichloroethyl)-2-hydroxybutanoate?
The InChIKey is YGSIDENSHUYMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl4O3/c1-2-15-7(13)8(14,3-5(9)10)4-6(11)12/h5-6,14H,2-4H2,1H3.
What are the key properties of ethyl 4,4-dichloro-2-(2,2-dichloroethyl)-2-hydroxybutanoate?
ethyl 4,4-dichloro-2-(2,2-dichloroethyl)-2-hydroxybutanoate has a molecular weight of 297.99 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dichloro-2-(2,2-dichloroethyl)-2-hydroxybutanoate is sourced from PubChem (CID 10017551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).