6-(chloromethyl)-3,3-dimethyloxan-2-one

C8H13ClO2 — CID 102192933

IUPAC6-(chloromethyl)-3,3-dimethyloxan-2-one
SMILESCC1(C)CCC(CCl)OC1=O
InChIInChI=1S/C8H13ClO2/c1-8(2)4-3-6(5-9)11-7(8)10/h6H,3-5H2,1-2H3
InChIKeyGACUCEXDYMABQF-UHFFFAOYSA-N
MW176.64 g/mol
LogP1.96
Rot. Bonds1

About 6-(chloromethyl)-3,3-dimethyloxan-2-one

6-(chloromethyl)-3,3-dimethyloxan-2-one (PubChem CID 102192933) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is 6-(chloromethyl)-3,3-dimethyloxan-2-one.

Molecular Properties

Compound Name6-(chloromethyl)-3,3-dimethyloxan-2-one
PubChem CID102192933
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name6-(chloromethyl)-3,3-dimethyloxan-2-one
SMILESCC1(C)CCC(CCl)OC1=O
InChIInChI=1S/C8H13ClO2/c1-8(2)4-3-6(5-9)11-7(8)10/h6H,3-5H2,1-2H3
InChIKeyGACUCEXDYMABQF-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 51.96
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

5-(hydroxymethyl)-3,3-dimethyloxolan-2-one
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CID 12711615
3,3-dimethyl-6-phenyloxan-2-one
CID 171853852
4-(chloromethyl)-2,2-dimethyl-1,3-dioxane
CID 130696615
(4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane
CID 174865524
(4S)-4-(chloromethyl)oxetan-2-one
CID 58067872
5-(chloromethyl)-1,4-dioxane-2,3-dione
CID 11051998
(5R)-5-[[(4S,6R)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxolan-2-one
CID 10825409
5-(chloromethyl)-1,3-oxathiolan-2-one
CID 14024148
3,3-dimethyl-oxacyclopentadecan-2-one
CID 71147227
5-(chloromethyl)-3-(cyclopropylmethyl)-1,3-oxazolidin-2-one
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CID 88521113

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-3,3-dimethyloxan-2-one?
The IUPAC name of 6-(chloromethyl)-3,3-dimethyloxan-2-one (CID 102192933) is 6-(chloromethyl)-3,3-dimethyloxan-2-one.
What is the SMILES notation for 6-(chloromethyl)-3,3-dimethyloxan-2-one?
The canonical SMILES for 6-(chloromethyl)-3,3-dimethyloxan-2-one is CC1(C)CCC(CCl)OC1=O.
What is the InChIKey of 6-(chloromethyl)-3,3-dimethyloxan-2-one?
The InChIKey is GACUCEXDYMABQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-8(2)4-3-6(5-9)11-7(8)10/h6H,3-5H2,1-2H3.
What are the key properties of 6-(chloromethyl)-3,3-dimethyloxan-2-one?
6-(chloromethyl)-3,3-dimethyloxan-2-one has a molecular weight of 176.64 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3,3-dimethyloxan-2-one is sourced from PubChem (CID 102192933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).