3-[(2S)-2-methyl-3-oxobutyl]oxolan-2-one

C9H14O3 — CID 46201937

IUPAC3-[(2S)-2-methyl-3-oxobutyl]oxolan-2-one
SMILESCC(=O)[C@@H](C)CC1CCOC1=O
InChIInChI=1S/C9H14O3/c1-6(7(2)10)5-8-3-4-12-9(8)11/h6,8H,3-5H2,1-2H3/t6-,8?/m0/s1
InChIKeyIBSYDXNDQOJSLK-UUEFVBAFSA-N
MW170.21 g/mol
LogP1.16
Rot. Bonds3

About 3-[(2S)-2-methyl-3-oxobutyl]oxolan-2-one

3-[(2S)-2-methyl-3-oxobutyl]oxolan-2-one (PubChem CID 46201937) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-[(2S)-2-methyl-3-oxobutyl]oxolan-2-one.

Molecular Properties

Compound Name3-[(2S)-2-methyl-3-oxobutyl]oxolan-2-one
PubChem CID46201937
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-[(2S)-2-methyl-3-oxobutyl]oxolan-2-one
SMILESCC(=O)[C@@H](C)CC1CCOC1=O
InChIInChI=1S/C9H14O3/c1-6(7(2)10)5-8-3-4-12-9(8)11/h6,8H,3-5H2,1-2H3/t6-,8?/m0/s1
InChIKeyIBSYDXNDQOJSLK-UUEFVBAFSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

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Related Compounds

3-(2-ethylbutyl)oxolan-2-one
CID 14047238
3-(3-hydroxy-2-iodopropyl)oxolan-2-one
CID 11097593
(2-oxooxolan-3-yl)methyl acetate
CID 12039852
2-(2-oxooxolan-3-yl)ethyl acetate
CID 11008384
3-(iodomethyl)oxolan-2-one
CID 15214158
3-[[(2-oxooxolan-3-yl)methyldisulfanyl]methyl]oxolan-2-one
CID 10849081
2-methyl-N-(2-oxooxolan-3-yl)propanamide
CID 23020667
3-(2-methylpropanethioyl)oxolan-2-one
CID 134985759
3-(2-methylpropyl)oxetan-2-one
CID 23090013
(2-oxooxolan-3-yl) 2,4-dimethylhexanoate
CID 123150141
3-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]oxolan-2-one
CID 25001337
2-[(2-oxooxolan-3-yl)amino]propanoic acid
CID 14819286

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methyl-3-oxobutyl]oxolan-2-one?
The IUPAC name of 3-[(2S)-2-methyl-3-oxobutyl]oxolan-2-one (CID 46201937) is 3-[(2S)-2-methyl-3-oxobutyl]oxolan-2-one.
What is the SMILES notation for 3-[(2S)-2-methyl-3-oxobutyl]oxolan-2-one?
The canonical SMILES for 3-[(2S)-2-methyl-3-oxobutyl]oxolan-2-one is CC(=O)[C@@H](C)CC1CCOC1=O.
What is the InChIKey of 3-[(2S)-2-methyl-3-oxobutyl]oxolan-2-one?
The InChIKey is IBSYDXNDQOJSLK-UUEFVBAFSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(7(2)10)5-8-3-4-12-9(8)11/h6,8H,3-5H2,1-2H3/t6-,8?/m0/s1.
What are the key properties of 3-[(2S)-2-methyl-3-oxobutyl]oxolan-2-one?
3-[(2S)-2-methyl-3-oxobutyl]oxolan-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methyl-3-oxobutyl]oxolan-2-one is sourced from PubChem (CID 46201937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).