5-methyl-3-(2-methylpropanoyl)oxolan-2-one

C9H14O3 — CID 134895477

IUPAC5-methyl-3-(2-methylpropanoyl)oxolan-2-one
SMILESCC1CC(C(=O)C(C)C)C(=O)O1
InChIInChI=1S/C9H14O3/c1-5(2)8(10)7-4-6(3)12-9(7)11/h5-7H,4H2,1-3H3
InChIKeyWWZKIKHKTJBDQJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.16
Rot. Bonds2

About 5-methyl-3-(2-methylpropanoyl)oxolan-2-one

5-methyl-3-(2-methylpropanoyl)oxolan-2-one (PubChem CID 134895477) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 5-methyl-3-(2-methylpropanoyl)oxolan-2-one.

Molecular Properties

Compound Name5-methyl-3-(2-methylpropanoyl)oxolan-2-one
PubChem CID134895477
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name5-methyl-3-(2-methylpropanoyl)oxolan-2-one
SMILESCC1CC(C(=O)C(C)C)C(=O)O1
InChIInChI=1S/C9H14O3/c1-5(2)8(10)7-4-6(3)12-9(7)11/h5-7H,4H2,1-3H3
InChIKeyWWZKIKHKTJBDQJ-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-5-methyl-2-oxooxolane-3-carboxylic acid
CID 129375031
3-ethanethioyl-5-methyloxolan-2-one
CID 134985857
5-methyl-3-propan-2-yloxolan-2-one
CID 29717
(3R,5S)-3,5-dimethyloxolan-2-one
CID 5324164
5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one
CID 150133301
(3S,5R)-3-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-5-methyloxolan-2-one
CID 129378054
(3S)-3-(hydroxymethyl)-5-methyloxolan-2-one
CID 70587872
3-(1-hydroxypropan-2-ylsulfanyl)-5-methyloxolan-2-one
CID 130735072
5-methyl-3-(3-methylbutan-2-ylamino)oxolan-2-one
CID 130635351
2-methyl-1-[(2S)-2-methylcyclopropyl]propan-1-one
CID 166581252
2-methyl-1-[2-(2-methylpropanoyl)cyclobutyl]propan-1-one
CID 176639154
3-(2-methylpropanoyl)pyrrolidine-2,5-dione
CID 68572615

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-methylpropanoyl)oxolan-2-one?
The IUPAC name of 5-methyl-3-(2-methylpropanoyl)oxolan-2-one (CID 134895477) is 5-methyl-3-(2-methylpropanoyl)oxolan-2-one.
What is the SMILES notation for 5-methyl-3-(2-methylpropanoyl)oxolan-2-one?
The canonical SMILES for 5-methyl-3-(2-methylpropanoyl)oxolan-2-one is CC1CC(C(=O)C(C)C)C(=O)O1.
What is the InChIKey of 5-methyl-3-(2-methylpropanoyl)oxolan-2-one?
The InChIKey is WWZKIKHKTJBDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5(2)8(10)7-4-6(3)12-9(7)11/h5-7H,4H2,1-3H3.
What are the key properties of 5-methyl-3-(2-methylpropanoyl)oxolan-2-one?
5-methyl-3-(2-methylpropanoyl)oxolan-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylpropanoyl)oxolan-2-one is sourced from PubChem (CID 134895477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).