2,2-dichlorohexanoate

C6H9Cl2O2- — CID 7157015

IUPAC2,2-dichlorohexanoate
SMILESCCCCC(Cl)(Cl)C(=O)[O-]
InChIInChI=1S/C6H10Cl2O2/c1-2-3-4-6(7,8)5(9)10/h2-4H2,1H3,(H,9,10)/p-1
InChIKeyCNWRQGGFKSSJSS-UHFFFAOYSA-M
MW184.04 g/mol
LogP1.10
Rot. Bonds4

About 2,2-dichlorohexanoate

2,2-dichlorohexanoate (PubChem CID 7157015) has the molecular formula C6H9Cl2O2- and a molecular weight of 184.04 g/mol. Its IUPAC name is 2,2-dichlorohexanoate.

Molecular Properties

Compound Name2,2-dichlorohexanoate
PubChem CID7157015
Molecular FormulaC6H9Cl2O2-
Molecular Weight184.04 g/mol
Exact Mass183.00
IUPAC Name2,2-dichlorohexanoate
SMILESCCCCC(Cl)(Cl)C(=O)[O-]
InChIInChI=1S/C6H10Cl2O2/c1-2-3-4-6(7,8)5(9)10/h2-4H2,1H3,(H,9,10)/p-1
InChIKeyCNWRQGGFKSSJSS-UHFFFAOYSA-M
XLogP1.10
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.04
LogP ≤ 51.10
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

2,2-dichlorohexanoyl chloride
CID 20509297
calcium bis(2,2-diethylhexanoate)
CID 88636538
ethyl 2,2-dichlorohexanoate
CID 24975968
chlorotin(3+);tris(2,2-dibutyloctadecanoate)
CID 173446918
bis(2,2-diethylhexanoate);nickel(2+)
CID 175572173
(2R)-2-ethyl-2-methylhexanoate
CID 86308625
dilithium bis(2,2,3,3-tetrachlorodecanoate)
CID 139933236
2-butyl-2-chlorohexanoic acid
CID 178066863
silver 2-methyl-2-propylhexanoate
CID 175204967
azanium (2S)-2,3,3-tributyl-2-hydroxyheptanoate
CID 141094810
dipotassium;2,2-dipentylpropanedioate
CID 139411547
calcium 2,2-didodecylpropanedioate
CID 153423845

Frequently Asked Questions

What is the IUPAC name of 2,2-dichlorohexanoate?
The IUPAC name of 2,2-dichlorohexanoate (CID 7157015) is 2,2-dichlorohexanoate.
What is the SMILES notation for 2,2-dichlorohexanoate?
The canonical SMILES for 2,2-dichlorohexanoate is CCCCC(Cl)(Cl)C(=O)[O-].
What is the InChIKey of 2,2-dichlorohexanoate?
The InChIKey is CNWRQGGFKSSJSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10Cl2O2/c1-2-3-4-6(7,8)5(9)10/h2-4H2,1H3,(H,9,10)/p-1.
What are the key properties of 2,2-dichlorohexanoate?
2,2-dichlorohexanoate has a molecular weight of 184.04 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichlorohexanoate is sourced from PubChem (CID 7157015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).