5-(3-methoxypropylimino)-2,2-dimethylhexan-3-one

C12H23NO2 — CID 139890577

IUPAC5-(3-methoxypropylimino)-2,2-dimethylhexan-3-one
SMILESCOCCC/N=C(\C)CC(=O)C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-10(13-7-6-8-15-5)9-11(14)12(2,3)4/h6-9H2,1-5H3/b13-10+
InChIKeyAQKDCYKDQARLNS-JLHYYAGUSA-N
MW213.32 g/mol
LogP2.49
Rot. Bonds6

About 5-(3-methoxypropylimino)-2,2-dimethylhexan-3-one

5-(3-methoxypropylimino)-2,2-dimethylhexan-3-one (PubChem CID 139890577) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 5-(3-methoxypropylimino)-2,2-dimethylhexan-3-one.

Molecular Properties

Compound Name5-(3-methoxypropylimino)-2,2-dimethylhexan-3-one
PubChem CID139890577
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name5-(3-methoxypropylimino)-2,2-dimethylhexan-3-one
SMILESCOCCC/N=C(\C)CC(=O)C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-10(13-7-6-8-15-5)9-11(14)12(2,3)4/h6-9H2,1-5H3/b13-10+
InChIKeyAQKDCYKDQARLNS-JLHYYAGUSA-N
XLogP2.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropylimino)-2,2-dimethylhexan-3-one?
The IUPAC name of 5-(3-methoxypropylimino)-2,2-dimethylhexan-3-one (CID 139890577) is 5-(3-methoxypropylimino)-2,2-dimethylhexan-3-one.
What is the SMILES notation for 5-(3-methoxypropylimino)-2,2-dimethylhexan-3-one?
The canonical SMILES for 5-(3-methoxypropylimino)-2,2-dimethylhexan-3-one is COCCC/N=C(\C)CC(=O)C(C)(C)C.
What is the InChIKey of 5-(3-methoxypropylimino)-2,2-dimethylhexan-3-one?
The InChIKey is AQKDCYKDQARLNS-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H23NO2/c1-10(13-7-6-8-15-5)9-11(14)12(2,3)4/h6-9H2,1-5H3/b13-10+.
What are the key properties of 5-(3-methoxypropylimino)-2,2-dimethylhexan-3-one?
5-(3-methoxypropylimino)-2,2-dimethylhexan-3-one has a molecular weight of 213.32 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropylimino)-2,2-dimethylhexan-3-one is sourced from PubChem (CID 139890577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).