2-[3-(3-oxohexan-2-ylideneamino)propylimino]hexan-3-one

C15H26N2O2 — CID 57187305

IUPAC2-[3-(3-oxohexan-2-ylideneamino)propylimino]hexan-3-one
SMILESCCCC(=O)/C(C)=N/CCC/N=C(\C)C(=O)CCC
InChIInChI=1S/C15H26N2O2/c1-5-8-14(18)12(3)16-10-7-11-17-13(4)15(19)9-6-2/h5-11H2,1-4H3/b16-12+,17-13+
InChIKeyQNIYLYWYNRNYTN-UNZYHPAISA-N
MW266.38 g/mol
LogP3.04
Rot. Bonds10

About 2-[3-(3-oxohexan-2-ylideneamino)propylimino]hexan-3-one

2-[3-(3-oxohexan-2-ylideneamino)propylimino]hexan-3-one (PubChem CID 57187305) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-[3-(3-oxohexan-2-ylideneamino)propylimino]hexan-3-one.

Molecular Properties

Compound Name2-[3-(3-oxohexan-2-ylideneamino)propylimino]hexan-3-one
PubChem CID57187305
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name2-[3-(3-oxohexan-2-ylideneamino)propylimino]hexan-3-one
SMILESCCCC(=O)/C(C)=N/CCC/N=C(\C)C(=O)CCC
InChIInChI=1S/C15H26N2O2/c1-5-8-14(18)12(3)16-10-7-11-17-13(4)15(19)9-6-2/h5-11H2,1-4H3/b16-12+,17-13+
InChIKeyQNIYLYWYNRNYTN-UNZYHPAISA-N
XLogP3.04
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 2-[3-(3-oxohexan-2-ylideneamino)propylimino]hexan-3-one?
The IUPAC name of 2-[3-(3-oxohexan-2-ylideneamino)propylimino]hexan-3-one (CID 57187305) is 2-[3-(3-oxohexan-2-ylideneamino)propylimino]hexan-3-one.
What is the SMILES notation for 2-[3-(3-oxohexan-2-ylideneamino)propylimino]hexan-3-one?
The canonical SMILES for 2-[3-(3-oxohexan-2-ylideneamino)propylimino]hexan-3-one is CCCC(=O)/C(C)=N/CCC/N=C(\C)C(=O)CCC.
What is the InChIKey of 2-[3-(3-oxohexan-2-ylideneamino)propylimino]hexan-3-one?
The InChIKey is QNIYLYWYNRNYTN-UNZYHPAISA-N. The full InChI is InChI=1S/C15H26N2O2/c1-5-8-14(18)12(3)16-10-7-11-17-13(4)15(19)9-6-2/h5-11H2,1-4H3/b16-12+,17-13+.
What are the key properties of 2-[3-(3-oxohexan-2-ylideneamino)propylimino]hexan-3-one?
2-[3-(3-oxohexan-2-ylideneamino)propylimino]hexan-3-one has a molecular weight of 266.38 g/mol, XLogP of 3.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-oxohexan-2-ylideneamino)propylimino]hexan-3-one is sourced from PubChem (CID 57187305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).