2,2,4,6,6-pentachloro-3,3-dimethylhex-5-enoyl chloride

C8H8Cl6O — CID 10903722

IUPAC2,2,4,6,6-pentachloro-3,3-dimethylhex-5-enoyl chloride
SMILESCC(C)(C(Cl)C=C(Cl)Cl)C(Cl)(Cl)C(=O)Cl
InChIInChI=1S/C8H8Cl6O/c1-7(2,4(9)3-5(10)11)8(13,14)6(12)15/h3-4H,1-2H3
InChIKeyLNHKDDXNJUWPHQ-UHFFFAOYSA-N
MW332.87 g/mol
LogP4.88
Rot. Bonds4

About 2,2,4,6,6-pentachloro-3,3-dimethylhex-5-enoyl chloride

2,2,4,6,6-pentachloro-3,3-dimethylhex-5-enoyl chloride (PubChem CID 10903722) has the molecular formula C8H8Cl6O and a molecular weight of 332.87 g/mol. Its IUPAC name is 2,2,4,6,6-pentachloro-3,3-dimethylhex-5-enoyl chloride.

Molecular Properties

Compound Name2,2,4,6,6-pentachloro-3,3-dimethylhex-5-enoyl chloride
PubChem CID10903722
Molecular FormulaC8H8Cl6O
Molecular Weight332.87 g/mol
Exact Mass329.87
IUPAC Name2,2,4,6,6-pentachloro-3,3-dimethylhex-5-enoyl chloride
SMILESCC(C)(C(Cl)C=C(Cl)Cl)C(Cl)(Cl)C(=O)Cl
InChIInChI=1S/C8H8Cl6O/c1-7(2,4(9)3-5(10)11)8(13,14)6(12)15/h3-4H,1-2H3
InChIKeyLNHKDDXNJUWPHQ-UHFFFAOYSA-N
XLogP4.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.87
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,3,4,4,5,6,6-octachlorohex-1-ene
CID 154425891
1,1,4-trichloro-3-(2-chloroethyl)-4-methylpent-1-ene
CID 57189473
azane;2,2,2-trichloroacetyl chloride
CID 174960688
7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid
CID 23330251
carbonochloridic acid;2-methylpropane-2-thiol
CID 21421000
1,1-dichloro-3,3-difluoroprop-1-ene
CID 71361640
2-tert-butyl-5,5-dichloropent-4-enoic acid
CID 71374735
3-chloro-2,3-dimethyl-2-silylbutanoyl chloride
CID 154481227
2,2-dimethyl-3,3-bis(sulfanyl)propanoyl chloride
CID 88847380
2,3-dimethylbut-2-enedioyl dichloride
CID 123868279
(Z)-4-chloro-2-(dimethylamino)pent-2-enoic acid
CID 146230900
3-chloro-2,2,3,5,5-pentamethyl-4-oxohexanoyl chloride
CID 156699386

Frequently Asked Questions

What is the IUPAC name of 2,2,4,6,6-pentachloro-3,3-dimethylhex-5-enoyl chloride?
The IUPAC name of 2,2,4,6,6-pentachloro-3,3-dimethylhex-5-enoyl chloride (CID 10903722) is 2,2,4,6,6-pentachloro-3,3-dimethylhex-5-enoyl chloride.
What is the SMILES notation for 2,2,4,6,6-pentachloro-3,3-dimethylhex-5-enoyl chloride?
The canonical SMILES for 2,2,4,6,6-pentachloro-3,3-dimethylhex-5-enoyl chloride is CC(C)(C(Cl)C=C(Cl)Cl)C(Cl)(Cl)C(=O)Cl.
What is the InChIKey of 2,2,4,6,6-pentachloro-3,3-dimethylhex-5-enoyl chloride?
The InChIKey is LNHKDDXNJUWPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl6O/c1-7(2,4(9)3-5(10)11)8(13,14)6(12)15/h3-4H,1-2H3.
What are the key properties of 2,2,4,6,6-pentachloro-3,3-dimethylhex-5-enoyl chloride?
2,2,4,6,6-pentachloro-3,3-dimethylhex-5-enoyl chloride has a molecular weight of 332.87 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6,6-pentachloro-3,3-dimethylhex-5-enoyl chloride is sourced from PubChem (CID 10903722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).