(4S)-4-chloro-5,5-dimethylhexanoyl chloride

C8H14Cl2O — CID 34181516

IUPAC(4S)-4-chloro-5,5-dimethylhexanoyl chloride
SMILESCC(C)(C)[C@@H](Cl)CCC(=O)Cl
InChIInChI=1S/C8H14Cl2O/c1-8(2,3)6(9)4-5-7(10)11/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyYLEUFFLCXANONG-LURJTMIESA-N
MW197.10 g/mol
LogP3.19
Rot. Bonds3

About (4S)-4-chloro-5,5-dimethylhexanoyl chloride

(4S)-4-chloro-5,5-dimethylhexanoyl chloride (PubChem CID 34181516) has the molecular formula C8H14Cl2O and a molecular weight of 197.10 g/mol. Its IUPAC name is (4S)-4-chloro-5,5-dimethylhexanoyl chloride.

Molecular Properties

Compound Name(4S)-4-chloro-5,5-dimethylhexanoyl chloride
PubChem CID34181516
Molecular FormulaC8H14Cl2O
Molecular Weight197.10 g/mol
Exact Mass196.04
IUPAC Name(4S)-4-chloro-5,5-dimethylhexanoyl chloride
SMILESCC(C)(C)[C@@H](Cl)CCC(=O)Cl
InChIInChI=1S/C8H14Cl2O/c1-8(2,3)6(9)4-5-7(10)11/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyYLEUFFLCXANONG-LURJTMIESA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.10
LogP ≤ 53.19
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

4-chloro-4-dimethylsilylbutanoyl chloride
CID 154093838
3-chloro-2,2,7,7-tetramethyloctane
CID 63460555
3-chloro-4,4-dimethylpentanoic acid
CID 87203754
propane-1,1,3-tricarbonyl chloride
CID 87502873
5-chlorohexanoyl chloride
CID 71757929
4-methylheptanoyl chloride
CID 14234515
(3S)-3-(trifluoromethyl)hexanedioyl dichloride
CID 177307401
3-chloro-2,2-dimethylhexadecane
CID 63461295
4,4-dimethyl-5-oxohexanoyl chloride
CID 19354061
3-chloro-2,2-dimethylpentane
CID 13351497
ethyl 5-chloro-2-methyl-5-oxopentanoate
CID 13065957
3-chloro-2,2,6-trimethylnonane
CID 63460923

Frequently Asked Questions

What is the IUPAC name of (4S)-4-chloro-5,5-dimethylhexanoyl chloride?
The IUPAC name of (4S)-4-chloro-5,5-dimethylhexanoyl chloride (CID 34181516) is (4S)-4-chloro-5,5-dimethylhexanoyl chloride.
What is the SMILES notation for (4S)-4-chloro-5,5-dimethylhexanoyl chloride?
The canonical SMILES for (4S)-4-chloro-5,5-dimethylhexanoyl chloride is CC(C)(C)[C@@H](Cl)CCC(=O)Cl.
What is the InChIKey of (4S)-4-chloro-5,5-dimethylhexanoyl chloride?
The InChIKey is YLEUFFLCXANONG-LURJTMIESA-N. The full InChI is InChI=1S/C8H14Cl2O/c1-8(2,3)6(9)4-5-7(10)11/h6H,4-5H2,1-3H3/t6-/m0/s1.
What are the key properties of (4S)-4-chloro-5,5-dimethylhexanoyl chloride?
(4S)-4-chloro-5,5-dimethylhexanoyl chloride has a molecular weight of 197.10 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-chloro-5,5-dimethylhexanoyl chloride is sourced from PubChem (CID 34181516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).