5-(1-methoxypropan-2-ylimino)-2,2-dimethylhexan-3-one

C12H23NO2 — CID 90989925

IUPAC5-(1-methoxypropan-2-ylimino)-2,2-dimethylhexan-3-one
SMILESCOCC(C)/N=C(\C)CC(=O)C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-9(13-10(2)8-15-6)7-11(14)12(3,4)5/h10H,7-8H2,1-6H3/b13-9+
InChIKeyCMTDWWWOJRZAEL-UKTHLTGXSA-N
MW213.32 g/mol
LogP2.49
Rot. Bonds5

About 5-(1-methoxypropan-2-ylimino)-2,2-dimethylhexan-3-one

5-(1-methoxypropan-2-ylimino)-2,2-dimethylhexan-3-one (PubChem CID 90989925) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 5-(1-methoxypropan-2-ylimino)-2,2-dimethylhexan-3-one.

Molecular Properties

Compound Name5-(1-methoxypropan-2-ylimino)-2,2-dimethylhexan-3-one
PubChem CID90989925
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name5-(1-methoxypropan-2-ylimino)-2,2-dimethylhexan-3-one
SMILESCOCC(C)/N=C(\C)CC(=O)C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-9(13-10(2)8-15-6)7-11(14)12(3,4)5/h10H,7-8H2,1-6H3/b13-9+
InChIKeyCMTDWWWOJRZAEL-UKTHLTGXSA-N
XLogP2.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.49
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

5-(2-Methoxyethylimino)-2,2-dimethylhexan-3-one
CID 86171230
5-(2-Methoxyethylimino)-2,2,6,6-tetramethylheptan-3-one
CID 86171235
5-(2-Hydroxyethylimino)-2,2-dimethylhexan-3-one
CID 86180038
2,2-Dimethyl-5-(2-(2-(dimethylamino)ethoxy)ethyl-imino)-3-hexanone
CID 86615837
5-Ethylimino-2,2-dimethylhexan-3-one
CID 87204870
5-(2,2-Dimethoxyethylimino)-2,2-dimethylhexan-3-one
CID 90704705
5-(3-Methoxypropylimino)-2,2,6,6-tetramethylheptan-3-one
CID 91408113
5-(3-Methoxypropylimino)-2,2-dimethylhexan-3-one
CID 139890577
5-(2-Methoxyethylimino)-3,3-dimethylcyclohexan-1-one
CID 7544791
5-[2-[2-(2-Ethoxyethoxy)ethoxy]ethylimino]-2,2-dimethylhexan-3-one
CID 85669193

Frequently Asked Questions

What is the IUPAC name of 5-(1-methoxypropan-2-ylimino)-2,2-dimethylhexan-3-one?
The IUPAC name of 5-(1-methoxypropan-2-ylimino)-2,2-dimethylhexan-3-one (CID 90989925) is 5-(1-methoxypropan-2-ylimino)-2,2-dimethylhexan-3-one.
What is the SMILES notation for 5-(1-methoxypropan-2-ylimino)-2,2-dimethylhexan-3-one?
The canonical SMILES for 5-(1-methoxypropan-2-ylimino)-2,2-dimethylhexan-3-one is COCC(C)/N=C(\C)CC(=O)C(C)(C)C.
What is the InChIKey of 5-(1-methoxypropan-2-ylimino)-2,2-dimethylhexan-3-one?
The InChIKey is CMTDWWWOJRZAEL-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(13-10(2)8-15-6)7-11(14)12(3,4)5/h10H,7-8H2,1-6H3/b13-9+.
What are the key properties of 5-(1-methoxypropan-2-ylimino)-2,2-dimethylhexan-3-one?
5-(1-methoxypropan-2-ylimino)-2,2-dimethylhexan-3-one has a molecular weight of 213.32 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methoxypropan-2-ylimino)-2,2-dimethylhexan-3-one is sourced from PubChem (CID 90989925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).