2-[2,2-dimethyl-3-(3-oxohexan-2-ylideneamino)propyl]iminohexan-3-one

C17H30N2O2 — CID 57118121

IUPAC2-[2,2-dimethyl-3-(3-oxohexan-2-ylideneamino)propyl]iminohexan-3-one
SMILESCCCC(=O)/C(C)=N/CC(C)(C)C/N=C(\C)C(=O)CCC
InChIInChI=1S/C17H30N2O2/c1-7-9-15(20)13(3)18-11-17(5,6)12-19-14(4)16(21)10-8-2/h7-12H2,1-6H3/b18-13+,19-14+
InChIKeyLUZUVMWIQVCABE-JIBZRZDWSA-N
MW294.44 g/mol
LogP3.67
Rot. Bonds10

About 2-[2,2-dimethyl-3-(3-oxohexan-2-ylideneamino)propyl]iminohexan-3-one

2-[2,2-dimethyl-3-(3-oxohexan-2-ylideneamino)propyl]iminohexan-3-one (PubChem CID 57118121) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-[2,2-dimethyl-3-(3-oxohexan-2-ylideneamino)propyl]iminohexan-3-one.

Molecular Properties

Compound Name2-[2,2-dimethyl-3-(3-oxohexan-2-ylideneamino)propyl]iminohexan-3-one
PubChem CID57118121
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name2-[2,2-dimethyl-3-(3-oxohexan-2-ylideneamino)propyl]iminohexan-3-one
SMILESCCCC(=O)/C(C)=N/CC(C)(C)C/N=C(\C)C(=O)CCC
InChIInChI=1S/C17H30N2O2/c1-7-9-15(20)13(3)18-11-17(5,6)12-19-14(4)16(21)10-8-2/h7-12H2,1-6H3/b18-13+,19-14+
InChIKeyLUZUVMWIQVCABE-JIBZRZDWSA-N
XLogP3.67
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-3-(3-oxohexan-2-ylideneamino)propyl]iminohexan-3-one?
The IUPAC name of 2-[2,2-dimethyl-3-(3-oxohexan-2-ylideneamino)propyl]iminohexan-3-one (CID 57118121) is 2-[2,2-dimethyl-3-(3-oxohexan-2-ylideneamino)propyl]iminohexan-3-one.
What is the SMILES notation for 2-[2,2-dimethyl-3-(3-oxohexan-2-ylideneamino)propyl]iminohexan-3-one?
The canonical SMILES for 2-[2,2-dimethyl-3-(3-oxohexan-2-ylideneamino)propyl]iminohexan-3-one is CCCC(=O)/C(C)=N/CC(C)(C)C/N=C(\C)C(=O)CCC.
What is the InChIKey of 2-[2,2-dimethyl-3-(3-oxohexan-2-ylideneamino)propyl]iminohexan-3-one?
The InChIKey is LUZUVMWIQVCABE-JIBZRZDWSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-7-9-15(20)13(3)18-11-17(5,6)12-19-14(4)16(21)10-8-2/h7-12H2,1-6H3/b18-13+,19-14+.
What are the key properties of 2-[2,2-dimethyl-3-(3-oxohexan-2-ylideneamino)propyl]iminohexan-3-one?
2-[2,2-dimethyl-3-(3-oxohexan-2-ylideneamino)propyl]iminohexan-3-one has a molecular weight of 294.44 g/mol, XLogP of 3.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-3-(3-oxohexan-2-ylideneamino)propyl]iminohexan-3-one is sourced from PubChem (CID 57118121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).