2-(3-oxoheptan-2-ylideneamino)heptan-3-one

C14H25NO2 — CID 166637369

IUPAC2-(3-oxoheptan-2-ylideneamino)heptan-3-one
SMILESCCCCC(=O)/C(C)=N/C(C)C(=O)CCCC
InChIInChI=1S/C14H25NO2/c1-5-7-9-13(16)11(3)15-12(4)14(17)10-8-6-2/h11H,5-10H2,1-4H3/b15-12+
InChIKeyFDKSUWNXQJVVJZ-NTCAYCPXSA-N
MW239.36 g/mol
LogP3.35
Rot. Bonds9

About 2-(3-oxoheptan-2-ylideneamino)heptan-3-one

2-(3-oxoheptan-2-ylideneamino)heptan-3-one (PubChem CID 166637369) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-(3-oxoheptan-2-ylideneamino)heptan-3-one.

Molecular Properties

Compound Name2-(3-oxoheptan-2-ylideneamino)heptan-3-one
PubChem CID166637369
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name2-(3-oxoheptan-2-ylideneamino)heptan-3-one
SMILESCCCCC(=O)/C(C)=N/C(C)C(=O)CCCC
InChIInChI=1S/C14H25NO2/c1-5-7-9-13(16)11(3)15-12(4)14(17)10-8-6-2/h11H,5-10H2,1-4H3/b15-12+
InChIKeyFDKSUWNXQJVVJZ-NTCAYCPXSA-N
XLogP3.35
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methylheptan-3-one;hydrate
CID 176897102
2-methyliminooctadecan-3-one
CID 91277969
(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one
CID 162100012
1,1-diiodohexan-2-one
CID 12616826
2-methyl-3-oxoheptanal
CID 89327816
(3S)-3-methylnonane-2,4-dione
CID 76962575
3-methylbutan-2-one;tris(2-methylheptan-3-one);2-methylhexan-3-one;2-methylpentan-3-one
CID 159112231
4-propylnonan-5-one
CID 19931333
2-methylhexadecan-3-one
CID 58030381
25-methylnonatetracontane-24,26-dione
CID 173069947
2-methyl-1-(methylamino)hept-1-en-3-one
CID 71321613
copper;2-oxohexanoic acid
CID 88811226

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxoheptan-2-ylideneamino)heptan-3-one?
The IUPAC name of 2-(3-oxoheptan-2-ylideneamino)heptan-3-one (CID 166637369) is 2-(3-oxoheptan-2-ylideneamino)heptan-3-one.
What is the SMILES notation for 2-(3-oxoheptan-2-ylideneamino)heptan-3-one?
The canonical SMILES for 2-(3-oxoheptan-2-ylideneamino)heptan-3-one is CCCCC(=O)/C(C)=N/C(C)C(=O)CCCC.
What is the InChIKey of 2-(3-oxoheptan-2-ylideneamino)heptan-3-one?
The InChIKey is FDKSUWNXQJVVJZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H25NO2/c1-5-7-9-13(16)11(3)15-12(4)14(17)10-8-6-2/h11H,5-10H2,1-4H3/b15-12+.
What are the key properties of 2-(3-oxoheptan-2-ylideneamino)heptan-3-one?
2-(3-oxoheptan-2-ylideneamino)heptan-3-one has a molecular weight of 239.36 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxoheptan-2-ylideneamino)heptan-3-one is sourced from PubChem (CID 166637369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).