ethyl 2,2-dichlorohexanoate

C8H14Cl2O2 — CID 24975968

IUPACethyl 2,2-dichlorohexanoate
SMILESCCCCC(Cl)(Cl)C(=O)OCC
InChIInChI=1S/C8H14Cl2O2/c1-3-5-6-8(9,10)7(11)12-4-2/h3-6H2,1-2H3
InChIKeyPVZHTDKQWBYNQA-UHFFFAOYSA-N
MW213.10 g/mol
LogP2.91
Rot. Bonds5

About ethyl 2,2-dichlorohexanoate

ethyl 2,2-dichlorohexanoate (PubChem CID 24975968) has the molecular formula C8H14Cl2O2 and a molecular weight of 213.10 g/mol. Its IUPAC name is ethyl 2,2-dichlorohexanoate.

Molecular Properties

Compound Nameethyl 2,2-dichlorohexanoate
PubChem CID24975968
Molecular FormulaC8H14Cl2O2
Molecular Weight213.10 g/mol
Exact Mass212.04
IUPAC Nameethyl 2,2-dichlorohexanoate
SMILESCCCCC(Cl)(Cl)C(=O)OCC
InChIInChI=1S/C8H14Cl2O2/c1-3-5-6-8(9,10)7(11)12-4-2/h3-6H2,1-2H3
InChIKeyPVZHTDKQWBYNQA-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.10
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
ethyl 2,2,4-trichlorooctanoate
CID 14970938
2,2-dichlorohexanoyl chloride
CID 20509297
phosphanyl 2,2-dichlorooctanoate
CID 174834008
ethyl (2S)-2-acetyl-2-methylhexanoate
CID 10679537
ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
CID 122399068
diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 10837297
2,2-dichlorohexanoate
CID 7157015
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
ethyl 2-ethenyl-2-ethylhexanoate
CID 12647087
diethyl 2-butyl-2-prop-2-ynylpropanedioate
CID 12020975

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dichlorohexanoate?
The IUPAC name of ethyl 2,2-dichlorohexanoate (CID 24975968) is ethyl 2,2-dichlorohexanoate.
What is the SMILES notation for ethyl 2,2-dichlorohexanoate?
The canonical SMILES for ethyl 2,2-dichlorohexanoate is CCCCC(Cl)(Cl)C(=O)OCC.
What is the InChIKey of ethyl 2,2-dichlorohexanoate?
The InChIKey is PVZHTDKQWBYNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Cl2O2/c1-3-5-6-8(9,10)7(11)12-4-2/h3-6H2,1-2H3.
What are the key properties of ethyl 2,2-dichlorohexanoate?
ethyl 2,2-dichlorohexanoate has a molecular weight of 213.10 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dichlorohexanoate is sourced from PubChem (CID 24975968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).