3-methyl-1-(2,4,5-trimethyloxolan-3-yl)butan-1-one

C12H22O2 — CID 114962373

IUPAC3-methyl-1-(2,4,5-trimethyloxolan-3-yl)butan-1-one
SMILESCC(C)CC(=O)C1C(C)OC(C)C1C
InChIInChI=1S/C12H22O2/c1-7(2)6-11(13)12-8(3)9(4)14-10(12)5/h7-10,12H,6H2,1-5H3
InChIKeyLBPAUFIFKZXQQM-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.66
Rot. Bonds3

About 3-methyl-1-(2,4,5-trimethyloxolan-3-yl)butan-1-one

3-methyl-1-(2,4,5-trimethyloxolan-3-yl)butan-1-one (PubChem CID 114962373) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-methyl-1-(2,4,5-trimethyloxolan-3-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(2,4,5-trimethyloxolan-3-yl)butan-1-one
PubChem CID114962373
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-methyl-1-(2,4,5-trimethyloxolan-3-yl)butan-1-one
SMILESCC(C)CC(=O)C1C(C)OC(C)C1C
InChIInChI=1S/C12H22O2/c1-7(2)6-11(13)12-8(3)9(4)14-10(12)5/h7-10,12H,6H2,1-5H3
InChIKeyLBPAUFIFKZXQQM-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,4,5-trimethyloxolan-3-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(2,4,5-trimethyloxolan-3-yl)butan-1-one (CID 114962373) is 3-methyl-1-(2,4,5-trimethyloxolan-3-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(2,4,5-trimethyloxolan-3-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(2,4,5-trimethyloxolan-3-yl)butan-1-one is CC(C)CC(=O)C1C(C)OC(C)C1C.
What is the InChIKey of 3-methyl-1-(2,4,5-trimethyloxolan-3-yl)butan-1-one?
The InChIKey is LBPAUFIFKZXQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-7(2)6-11(13)12-8(3)9(4)14-10(12)5/h7-10,12H,6H2,1-5H3.
What are the key properties of 3-methyl-1-(2,4,5-trimethyloxolan-3-yl)butan-1-one?
3-methyl-1-(2,4,5-trimethyloxolan-3-yl)butan-1-one has a molecular weight of 198.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,4,5-trimethyloxolan-3-yl)butan-1-one is sourced from PubChem (CID 114962373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).