3-(butan-2-yliminomethyl)oxolan-2-one

C9H15NO2 — CID 91191412

IUPAC3-(butan-2-yliminomethyl)oxolan-2-one
SMILESCCC(C)/N=C/C1CCOC1=O
InChIInChI=1S/C9H15NO2/c1-3-7(2)10-6-8-4-5-12-9(8)11/h6-8H,3-5H2,1-2H3/b10-6+
InChIKeyGUMYRZGPNSHTCS-UXBLZVDNSA-N
MW169.22 g/mol
LogP1.42
Rot. Bonds3

About 3-(butan-2-yliminomethyl)oxolan-2-one

3-(butan-2-yliminomethyl)oxolan-2-one (PubChem CID 91191412) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-(butan-2-yliminomethyl)oxolan-2-one.

Molecular Properties

Compound Name3-(butan-2-yliminomethyl)oxolan-2-one
PubChem CID91191412
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-(butan-2-yliminomethyl)oxolan-2-one
SMILESCCC(C)/N=C/C1CCOC1=O
InChIInChI=1S/C9H15NO2/c1-3-7(2)10-6-8-4-5-12-9(8)11/h6-8H,3-5H2,1-2H3/b10-6+
InChIKeyGUMYRZGPNSHTCS-UXBLZVDNSA-N
XLogP1.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-Methylpropyliminomethyl)oxolan-2-one
CID 91058260
4-(2-Methylpropylimino)oxolan-2-one
CID 91144067
3-(Methyliminomethyl)oxolan-2-one
CID 91375779
3-(Ethyliminomethyl)oxolan-2-one
CID 123902192
3-(Tert-butyliminomethyl)oxolan-2-one
CID 123936633
Ethyl 3-methyl-2-(methyliminomethyl)butanoate
CID 149586221
propyl 3,4-dihydro-2H-pyrrole-4-carboxylate
CID 157068029
ethyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate
CID 121220272

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-yliminomethyl)oxolan-2-one?
The IUPAC name of 3-(butan-2-yliminomethyl)oxolan-2-one (CID 91191412) is 3-(butan-2-yliminomethyl)oxolan-2-one.
What is the SMILES notation for 3-(butan-2-yliminomethyl)oxolan-2-one?
The canonical SMILES for 3-(butan-2-yliminomethyl)oxolan-2-one is CCC(C)/N=C/C1CCOC1=O.
What is the InChIKey of 3-(butan-2-yliminomethyl)oxolan-2-one?
The InChIKey is GUMYRZGPNSHTCS-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-7(2)10-6-8-4-5-12-9(8)11/h6-8H,3-5H2,1-2H3/b10-6+.
What are the key properties of 3-(butan-2-yliminomethyl)oxolan-2-one?
3-(butan-2-yliminomethyl)oxolan-2-one has a molecular weight of 169.22 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-yliminomethyl)oxolan-2-one is sourced from PubChem (CID 91191412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).