5-methyl-1-(oxan-2-yl)hexan-1-one

C12H22O2 — CID 115795492

IUPAC5-methyl-1-(oxan-2-yl)hexan-1-one
SMILESCC(C)CCCC(=O)C1CCCCO1
InChIInChI=1S/C12H22O2/c1-10(2)6-5-7-11(13)12-8-3-4-9-14-12/h10,12H,3-9H2,1-2H3
InChIKeyYNKFAPFITGWHOR-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.95
Rot. Bonds5

About 5-methyl-1-(oxan-2-yl)hexan-1-one

5-methyl-1-(oxan-2-yl)hexan-1-one (PubChem CID 115795492) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 5-methyl-1-(oxan-2-yl)hexan-1-one.

Molecular Properties

Compound Name5-methyl-1-(oxan-2-yl)hexan-1-one
PubChem CID115795492
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name5-methyl-1-(oxan-2-yl)hexan-1-one
SMILESCC(C)CCCC(=O)C1CCCCO1
InChIInChI=1S/C12H22O2/c1-10(2)6-5-7-11(13)12-8-3-4-9-14-12/h10,12H,3-9H2,1-2H3
InChIKeyYNKFAPFITGWHOR-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

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Related Compounds

1-(oxan-2-yl)nonan-1-one
CID 114966896
1-(oxan-2-yl)hex-5-yn-1-one
CID 115798623
3-methyl-1-(oxolan-2-yl)butan-1-one
CID 23514782
N-(6-methylheptan-2-yl)oxolane-2-carboxamide
CID 3653544
1-cyclopentyl-7-methyloctan-1-one
CID 155793674
1-(oxan-2-yl)pent-4-yn-1-one
CID 86584815
2-methoxy-1-(oxan-2-yl)ethanone
CID 115783401
2-cyclopentyl-1-(oxan-2-yl)ethanone
CID 114969343
N-(2-hydroxypropyl)-N-methyloxane-2-carboxamide
CID 62334074
2-cyclobutyl-1-(oxan-2-yl)ethanone
CID 114974038
(6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one
CID 11622725
N-(2-bromopropyl)-N-methyloxane-2-carboxamide
CID 80665099

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(oxan-2-yl)hexan-1-one?
The IUPAC name of 5-methyl-1-(oxan-2-yl)hexan-1-one (CID 115795492) is 5-methyl-1-(oxan-2-yl)hexan-1-one.
What is the SMILES notation for 5-methyl-1-(oxan-2-yl)hexan-1-one?
The canonical SMILES for 5-methyl-1-(oxan-2-yl)hexan-1-one is CC(C)CCCC(=O)C1CCCCO1.
What is the InChIKey of 5-methyl-1-(oxan-2-yl)hexan-1-one?
The InChIKey is YNKFAPFITGWHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(2)6-5-7-11(13)12-8-3-4-9-14-12/h10,12H,3-9H2,1-2H3.
What are the key properties of 5-methyl-1-(oxan-2-yl)hexan-1-one?
5-methyl-1-(oxan-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 5-methyl-1-(oxan-2-yl)hexan-1-one is sourced from PubChem (CID 115795492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).