3-methyl-1-(2-methyloxolan-3-yl)hexan-1-one

C12H22O2 — CID 114968800

IUPAC3-methyl-1-(2-methyloxolan-3-yl)hexan-1-one
SMILESCCCC(C)CC(=O)C1CCOC1C
InChIInChI=1S/C12H22O2/c1-4-5-9(2)8-12(13)11-6-7-14-10(11)3/h9-11H,4-8H2,1-3H3
InChIKeySUCGZXDSBSNKTP-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.81
Rot. Bonds5

About 3-methyl-1-(2-methyloxolan-3-yl)hexan-1-one

3-methyl-1-(2-methyloxolan-3-yl)hexan-1-one (PubChem CID 114968800) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-methyl-1-(2-methyloxolan-3-yl)hexan-1-one.

Molecular Properties

Compound Name3-methyl-1-(2-methyloxolan-3-yl)hexan-1-one
PubChem CID114968800
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-methyl-1-(2-methyloxolan-3-yl)hexan-1-one
SMILESCCCC(C)CC(=O)C1CCOC1C
InChIInChI=1S/C12H22O2/c1-4-5-9(2)8-12(13)11-6-7-14-10(11)3/h9-11H,4-8H2,1-3H3
InChIKeySUCGZXDSBSNKTP-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-(2-methyloxolan-3-yl)pentan-1-one
CID 114966793
3-methyl-1-(2-methylpyrrolidin-3-yl)hexan-1-one
CID 116592103
1-(4,4-difluorocyclohexyl)-3-methylhexan-1-one
CID 105091355
1-(2-methyloxolan-3-yl)-2-methylsulfanylethanone
CID 79760065
(3R)-2-methyloxolane-3-carboxylic acid
CID 54532975
2-[[(2-methyloxolane-3-carbonyl)amino]methyl]pentanoic acid
CID 79758556
1-(7-azabicyclo[2.2.1]heptan-2-yl)-3-methylhexan-1-one
CID 116575994
2,3-dimethyl-1-(2-methyloxolan-3-yl)butan-1-one
CID 130647263
1-[4-(ethylamino)oxolan-3-yl]-3-methylhexan-1-one
CID 116588055
1-[(2S,3R)-2-methyloxolan-3-yl]ethanone
CID 102014015
N-[2-(2-bromoethyl)pentyl]-2-methyloxolane-3-carboxamide
CID 106118030
1-(2-methyloxolan-3-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 114968400

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyloxolan-3-yl)hexan-1-one?
The IUPAC name of 3-methyl-1-(2-methyloxolan-3-yl)hexan-1-one (CID 114968800) is 3-methyl-1-(2-methyloxolan-3-yl)hexan-1-one.
What is the SMILES notation for 3-methyl-1-(2-methyloxolan-3-yl)hexan-1-one?
The canonical SMILES for 3-methyl-1-(2-methyloxolan-3-yl)hexan-1-one is CCCC(C)CC(=O)C1CCOC1C.
What is the InChIKey of 3-methyl-1-(2-methyloxolan-3-yl)hexan-1-one?
The InChIKey is SUCGZXDSBSNKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-5-9(2)8-12(13)11-6-7-14-10(11)3/h9-11H,4-8H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methyloxolan-3-yl)hexan-1-one?
3-methyl-1-(2-methyloxolan-3-yl)hexan-1-one has a molecular weight of 198.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyloxolan-3-yl)hexan-1-one is sourced from PubChem (CID 114968800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).