4-chloro-2,2,5,5-tetramethylhexan-3-one

C10H19ClO — CID 11183114

IUPAC4-chloro-2,2,5,5-tetramethylhexan-3-one
SMILESCC(C)(C)C(=O)C(Cl)C(C)(C)C
InChIInChI=1S/C10H19ClO/c1-9(2,3)7(11)8(12)10(4,5)6/h7H,1-6H3
InChIKeyOWGFUGBHWAZCQH-UHFFFAOYSA-N
MW190.71 g/mol
LogP3.26
Rot. Bonds1

About 4-chloro-2,2,5,5-tetramethylhexan-3-one

4-chloro-2,2,5,5-tetramethylhexan-3-one (PubChem CID 11183114) has the molecular formula C10H19ClO and a molecular weight of 190.71 g/mol. Its IUPAC name is 4-chloro-2,2,5,5-tetramethylhexan-3-one.

Molecular Properties

Compound Name4-chloro-2,2,5,5-tetramethylhexan-3-one
PubChem CID11183114
Molecular FormulaC10H19ClO
Molecular Weight190.71 g/mol
Exact Mass190.11
IUPAC Name4-chloro-2,2,5,5-tetramethylhexan-3-one
SMILESCC(C)(C)C(=O)C(Cl)C(C)(C)C
InChIInChI=1S/C10H19ClO/c1-9(2,3)7(11)8(12)10(4,5)6/h7H,1-6H3
InChIKeyOWGFUGBHWAZCQH-UHFFFAOYSA-N
XLogP3.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.71
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1-chloro-3,3-dimethyl-2-oxobutyl) thiocyanate
CID 88781475
2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione
CID 161494050
(1S,2S)-2-chloro-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one
CID 100965610
2-chloro-4,4-dimethyl-1-phenylpentan-3-one
CID 82184980
lithium 2,2,6,6-tetramethyl-3,5-dioxoheptan-4-olate
CID 102304336
4-tert-butyl-2,2,6,6-tetramethylheptan-3-one
CID 157168171
(4S,5S)-5-hydroxy-2,2,6,6-tetramethyl-4-propan-2-ylheptan-3-one
CID 134905198
(4S)-4-amino-2,2,5,5-tetramethylhexan-3-one;ethane;molecular hydrogen
CID 177194382
4-ethyl-2,2-dimethylhexan-3-one
CID 15584308
(4R)-4-hydroxy-2,2,5,5,6,6-hexamethylheptan-3-one
CID 153298834
(4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one
CID 59750018
3-amino-2,5,5-trimethyl-4-oxohexanoic acid
CID 130346585

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2,5,5-tetramethylhexan-3-one?
The IUPAC name of 4-chloro-2,2,5,5-tetramethylhexan-3-one (CID 11183114) is 4-chloro-2,2,5,5-tetramethylhexan-3-one.
What is the SMILES notation for 4-chloro-2,2,5,5-tetramethylhexan-3-one?
The canonical SMILES for 4-chloro-2,2,5,5-tetramethylhexan-3-one is CC(C)(C)C(=O)C(Cl)C(C)(C)C.
What is the InChIKey of 4-chloro-2,2,5,5-tetramethylhexan-3-one?
The InChIKey is OWGFUGBHWAZCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO/c1-9(2,3)7(11)8(12)10(4,5)6/h7H,1-6H3.
What are the key properties of 4-chloro-2,2,5,5-tetramethylhexan-3-one?
4-chloro-2,2,5,5-tetramethylhexan-3-one has a molecular weight of 190.71 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2,5,5-tetramethylhexan-3-one is sourced from PubChem (CID 11183114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).