4-(2,2-dimethoxyethylimino)pentan-2-one

C9H17NO3 — CID 90969104

IUPAC4-(2,2-dimethoxyethylimino)pentan-2-one
SMILESCOC(C/N=C(\C)CC(C)=O)OC
InChIInChI=1S/C9H17NO3/c1-7(5-8(2)11)10-6-9(12-3)13-4/h9H,5-6H2,1-4H3/b10-7+
InChIKeyLPWRSTLYBGXFCR-JXMROGBWSA-N
MW187.24 g/mol
LogP1.05
Rot. Bonds6

About 4-(2,2-dimethoxyethylimino)pentan-2-one

4-(2,2-dimethoxyethylimino)pentan-2-one (PubChem CID 90969104) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-(2,2-dimethoxyethylimino)pentan-2-one.

Molecular Properties

Compound Name4-(2,2-dimethoxyethylimino)pentan-2-one
PubChem CID90969104
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name4-(2,2-dimethoxyethylimino)pentan-2-one
SMILESCOC(C/N=C(\C)CC(C)=O)OC
InChIInChI=1S/C9H17NO3/c1-7(5-8(2)11)10-6-9(12-3)13-4/h9H,5-6H2,1-4H3/b10-7+
InChIKeyLPWRSTLYBGXFCR-JXMROGBWSA-N
XLogP1.05
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-Dimethoxyethylimino)-1,1,1-trifluoropentan-2-one
CID 8025306
4-(2-Methoxyethylimino)pentan-2-one
CID 15537421
4-(2-Ethoxyethylimino)pentan-2-one
CID 85786132
5-(2,2-Dimethoxyethylimino)-2,2-dimethylhexan-3-one
CID 90704705

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethoxyethylimino)pentan-2-one?
The IUPAC name of 4-(2,2-dimethoxyethylimino)pentan-2-one (CID 90969104) is 4-(2,2-dimethoxyethylimino)pentan-2-one.
What is the SMILES notation for 4-(2,2-dimethoxyethylimino)pentan-2-one?
The canonical SMILES for 4-(2,2-dimethoxyethylimino)pentan-2-one is COC(C/N=C(\C)CC(C)=O)OC.
What is the InChIKey of 4-(2,2-dimethoxyethylimino)pentan-2-one?
The InChIKey is LPWRSTLYBGXFCR-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(5-8(2)11)10-6-9(12-3)13-4/h9H,5-6H2,1-4H3/b10-7+.
What are the key properties of 4-(2,2-dimethoxyethylimino)pentan-2-one?
4-(2,2-dimethoxyethylimino)pentan-2-one has a molecular weight of 187.24 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethoxyethylimino)pentan-2-one is sourced from PubChem (CID 90969104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).