1-(2-ethyl-2-methyloxan-4-yl)butan-1-one

C12H22O2 — CID 3115876

IUPAC1-(2-ethyl-2-methyloxan-4-yl)butan-1-one
SMILESCCCC(=O)C1CCOC(C)(CC)C1
InChIInChI=1S/C12H22O2/c1-4-6-11(13)10-7-8-14-12(3,5-2)9-10/h10H,4-9H2,1-3H3
InChIKeyQMRLJNHJSNFORK-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.95
Rot. Bonds4

About 1-(2-ethyl-2-methyloxan-4-yl)butan-1-one

1-(2-ethyl-2-methyloxan-4-yl)butan-1-one (PubChem CID 3115876) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(2-ethyl-2-methyloxan-4-yl)butan-1-one.

Molecular Properties

Compound Name1-(2-ethyl-2-methyloxan-4-yl)butan-1-one
PubChem CID3115876
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-(2-ethyl-2-methyloxan-4-yl)butan-1-one
SMILESCCCC(=O)C1CCOC(C)(CC)C1
InChIInChI=1S/C12H22O2/c1-4-6-11(13)10-7-8-14-12(3,5-2)9-10/h10H,4-9H2,1-3H3
InChIKeyQMRLJNHJSNFORK-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

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2-(Propan-2-yl)oxane-4-carbaldehyde
CID 12359837
1-(Oxan-3-yl)propan-2-one
CID 21724343
2,2,6,6-Tetramethyloxane-4-carbaldehyde
CID 58424487
4-(Tetrahydro-2h-pyran-4-yl)butan-2-one
CID 62385340
1-Oxaspiro[5.5]undecan-9-one
CID 68740094
3-(2-Methylpropyl)oxan-4-one
CID 83479899
2-(2-Methoxyethyl)cyclohexanone
CID 566631
1-(2,2-Dimethyloxan-4-yl)pentan-1-one
CID 2836706
4-Methyl-6-oxaspiro[4.5]decan-3-one
CID 14028107
1-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)ethan-1-one
CID 3749982

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-methyloxan-4-yl)butan-1-one?
The IUPAC name of 1-(2-ethyl-2-methyloxan-4-yl)butan-1-one (CID 3115876) is 1-(2-ethyl-2-methyloxan-4-yl)butan-1-one.
What is the SMILES notation for 1-(2-ethyl-2-methyloxan-4-yl)butan-1-one?
The canonical SMILES for 1-(2-ethyl-2-methyloxan-4-yl)butan-1-one is CCCC(=O)C1CCOC(C)(CC)C1.
What is the InChIKey of 1-(2-ethyl-2-methyloxan-4-yl)butan-1-one?
The InChIKey is QMRLJNHJSNFORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-11(13)10-7-8-14-12(3,5-2)9-10/h10H,4-9H2,1-3H3.
What are the key properties of 1-(2-ethyl-2-methyloxan-4-yl)butan-1-one?
1-(2-ethyl-2-methyloxan-4-yl)butan-1-one has a molecular weight of 198.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-methyloxan-4-yl)butan-1-one is sourced from PubChem (CID 3115876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).