6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride

C16H28Cl2O3 — CID 87462596

IUPAC6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride
SMILESCC(C)(CCCCOCCCCC(C)(C)C(=O)Cl)C(=O)Cl
InChIInChI=1S/C16H28Cl2O3/c1-15(2,13(17)19)9-5-7-11-21-12-8-6-10-16(3,4)14(18)20/h5-12H2,1-4H3
InChIKeyUKIPOBOTGAMSNF-UHFFFAOYSA-N
MW339.30 g/mol
LogP4.93
Rot. Bonds12

About 6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride

6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride (PubChem CID 87462596) has the molecular formula C16H28Cl2O3 and a molecular weight of 339.30 g/mol. Its IUPAC name is 6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride.

Molecular Properties

Compound Name6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride
PubChem CID87462596
Molecular FormulaC16H28Cl2O3
Molecular Weight339.30 g/mol
Exact Mass338.14
IUPAC Name6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride
SMILESCC(C)(CCCCOCCCCC(C)(C)C(=O)Cl)C(=O)Cl
InChIInChI=1S/C16H28Cl2O3/c1-15(2,13(17)19)9-5-7-11-21-12-8-6-10-16(3,4)14(18)20/h5-12H2,1-4H3
InChIKeyUKIPOBOTGAMSNF-UHFFFAOYSA-N
XLogP4.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate
CID 140886143
2,2-dimethyldodecanoyl chloride
CID 15656432
7-hydroxy-2,2-dimethylheptanoyl chloride
CID 138737346
6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride
CID 10039793
2,2-dimethyl-6-(2-propoxyethoxy)hexanoic acid
CID 106714362
calcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane
CID 158008007
2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hexanoic acid
CID 106714396
(4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate
CID 91207807
6-(2,2-difluoroethoxy)-2,2-dimethylhexanoic acid
CID 106714392
3-ethoxy-2,2-dimethylpropanoyl chloride
CID 14459646
6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid
CID 106714325
5-(5,5,5-trihydroxypentoxy)pentane-1,1,1-triol
CID 87378318

Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride?
The IUPAC name of 6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride (CID 87462596) is 6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride.
What is the SMILES notation for 6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride?
The canonical SMILES for 6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride is CC(C)(CCCCOCCCCC(C)(C)C(=O)Cl)C(=O)Cl.
What is the InChIKey of 6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride?
The InChIKey is UKIPOBOTGAMSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28Cl2O3/c1-15(2,13(17)19)9-5-7-11-21-12-8-6-10-16(3,4)14(18)20/h5-12H2,1-4H3.
What are the key properties of 6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride?
6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride has a molecular weight of 339.30 g/mol, XLogP of 4.93, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride is sourced from PubChem (CID 87462596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).