1-(2-hydroxyethylimino)-4,4-dimethylpentan-3-one

C9H17NO2 — CID 139752198

IUPAC1-(2-hydroxyethylimino)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C/C=N/CCO
InChIInChI=1S/C9H17NO2/c1-9(2,3)8(12)4-5-10-6-7-11/h5,11H,4,6-7H2,1-3H3/b10-5+
InChIKeyAOPWDDGTESEBND-BJMVGYQFSA-N
MW171.24 g/mol
LogP1.05
Rot. Bonds4

About 1-(2-hydroxyethylimino)-4,4-dimethylpentan-3-one

1-(2-hydroxyethylimino)-4,4-dimethylpentan-3-one (PubChem CID 139752198) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-(2-hydroxyethylimino)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-(2-hydroxyethylimino)-4,4-dimethylpentan-3-one
PubChem CID139752198
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-(2-hydroxyethylimino)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C/C=N/CCO
InChIInChI=1S/C9H17NO2/c1-9(2,3)8(12)4-5-10-6-7-11/h5,11H,4,6-7H2,1-3H3/b10-5+
InChIKeyAOPWDDGTESEBND-BJMVGYQFSA-N
XLogP1.05
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-1-methoxyimino-4,4-dimethylpentan-3-one
CID 159070752
(1E)-1-(dimethylhydrazinylidene)-4,4-dimethylpentan-3-one
CID 14786271
N-tert-butyl-N'-(2-hydroxyethyl)methanimidamide
CID 55299864
2-(hexylideneamino)ethanol
CID 130130159
3-(2-hydroxyethylimino)-2-methylpropanoic acid
CID 56628416
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
1-(2-hydroxyethylsulfanyl)-3,3-dimethylbutan-2-one
CID 43225024
2,2,6,10-tetramethylundeca-5,9-dien-3-one
CID 71393329
1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one
CID 118403333
CID 87503019
CID 87503019
oxovanadium;bis(2,2,6,6-tetramethylheptane-3,5-dione)
CID 88830247

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethylimino)-4,4-dimethylpentan-3-one?
The IUPAC name of 1-(2-hydroxyethylimino)-4,4-dimethylpentan-3-one (CID 139752198) is 1-(2-hydroxyethylimino)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-(2-hydroxyethylimino)-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-(2-hydroxyethylimino)-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)C/C=N/CCO.
What is the InChIKey of 1-(2-hydroxyethylimino)-4,4-dimethylpentan-3-one?
The InChIKey is AOPWDDGTESEBND-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2,3)8(12)4-5-10-6-7-11/h5,11H,4,6-7H2,1-3H3/b10-5+.
What are the key properties of 1-(2-hydroxyethylimino)-4,4-dimethylpentan-3-one?
1-(2-hydroxyethylimino)-4,4-dimethylpentan-3-one has a molecular weight of 171.24 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethylimino)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 139752198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).