1-(2,3-dimethyloxolan-2-yl)hexan-1-one

C12H22O2 — CID 174964430

IUPAC1-(2,3-dimethyloxolan-2-yl)hexan-1-one
SMILESCCCCCC(=O)C1(C)OCCC1C
InChIInChI=1S/C12H22O2/c1-4-5-6-7-11(13)12(3)10(2)8-9-14-12/h10H,4-9H2,1-3H3
InChIKeyXYGDRYXSUCSABZ-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.95
Rot. Bonds5

About 1-(2,3-dimethyloxolan-2-yl)hexan-1-one

1-(2,3-dimethyloxolan-2-yl)hexan-1-one (PubChem CID 174964430) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(2,3-dimethyloxolan-2-yl)hexan-1-one.

Molecular Properties

Compound Name1-(2,3-dimethyloxolan-2-yl)hexan-1-one
PubChem CID174964430
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-(2,3-dimethyloxolan-2-yl)hexan-1-one
SMILESCCCCCC(=O)C1(C)OCCC1C
InChIInChI=1S/C12H22O2/c1-4-5-6-7-11(13)12(3)10(2)8-9-14-12/h10H,4-9H2,1-3H3
InChIKeyXYGDRYXSUCSABZ-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methyloxan-4-yl)hexadecan-1-one
CID 142775904
1-(2-amino-1-methylcyclopentyl)octan-1-one
CID 116607169
1-(1-methoxy-4-methylcyclohexyl)octan-1-one
CID 116749039
1-(1-methoxy-2-methylcyclohexyl)nonan-1-one
CID 154113917
1-(6-oxaspiro[4.5]decan-9-yl)heptan-1-one
CID 115787777
1-[4-(dichloroamino)-1-octadecanoylcyclohexyl]octadecan-1-one
CID 140579267
1-(3-methyloxolan-2-yl)nonan-1-one
CID 114966839
1-(4-methoxyoxan-4-yl)hexan-1-one
CID 116748600
1-(4-methylcyclohexyl)pentan-1-one
CID 62621945
1-(1-adamantyl)heptan-1-one
CID 12572511
1-(1-adamantyl)hexadecan-1-one
CID 68814604
1-(4-amino-3-methyloxolan-3-yl)octan-1-one
CID 116563036

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyloxolan-2-yl)hexan-1-one?
The IUPAC name of 1-(2,3-dimethyloxolan-2-yl)hexan-1-one (CID 174964430) is 1-(2,3-dimethyloxolan-2-yl)hexan-1-one.
What is the SMILES notation for 1-(2,3-dimethyloxolan-2-yl)hexan-1-one?
The canonical SMILES for 1-(2,3-dimethyloxolan-2-yl)hexan-1-one is CCCCCC(=O)C1(C)OCCC1C.
What is the InChIKey of 1-(2,3-dimethyloxolan-2-yl)hexan-1-one?
The InChIKey is XYGDRYXSUCSABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-5-6-7-11(13)12(3)10(2)8-9-14-12/h10H,4-9H2,1-3H3.
What are the key properties of 1-(2,3-dimethyloxolan-2-yl)hexan-1-one?
1-(2,3-dimethyloxolan-2-yl)hexan-1-one has a molecular weight of 198.31 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyloxolan-2-yl)hexan-1-one is sourced from PubChem (CID 174964430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).