1-[2-[(4,4-dimethyl-3-oxopentylidene)amino]ethylimino]-4,4-dimethylpentan-3-one

C16H28N2O2 — CID 18322626

IUPAC1-[2-[(4,4-dimethyl-3-oxopentylidene)amino]ethylimino]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C/C=N/CC/N=C/CC(=O)C(C)(C)C
InChIInChI=1S/C16H28N2O2/c1-15(2,3)13(19)7-9-17-11-12-18-10-8-14(20)16(4,5)6/h9-10H,7-8,11-12H2,1-6H3/b17-9+,18-10+
InChIKeyIQVOOTDTNJGWFB-BEQMOXJMSA-N
MW280.41 g/mol
LogP3.14
Rot. Bonds7

About 1-[2-[(4,4-dimethyl-3-oxopentylidene)amino]ethylimino]-4,4-dimethylpentan-3-one

1-[2-[(4,4-dimethyl-3-oxopentylidene)amino]ethylimino]-4,4-dimethylpentan-3-one (PubChem CID 18322626) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-[2-[(4,4-dimethyl-3-oxopentylidene)amino]ethylimino]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-[2-[(4,4-dimethyl-3-oxopentylidene)amino]ethylimino]-4,4-dimethylpentan-3-one
PubChem CID18322626
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name1-[2-[(4,4-dimethyl-3-oxopentylidene)amino]ethylimino]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C/C=N/CC/N=C/CC(=O)C(C)(C)C
InChIInChI=1S/C16H28N2O2/c1-15(2,3)13(19)7-9-17-11-12-18-10-8-14(20)16(4,5)6/h9-10H,7-8,11-12H2,1-6H3/b17-9+,18-10+
InChIKeyIQVOOTDTNJGWFB-BEQMOXJMSA-N
XLogP3.14
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[2-[(4,4-dimethyl-3-oxopentylidene)amino]ethylimino]-4,4-dimethylpentan-3-one?
The IUPAC name of 1-[2-[(4,4-dimethyl-3-oxopentylidene)amino]ethylimino]-4,4-dimethylpentan-3-one (CID 18322626) is 1-[2-[(4,4-dimethyl-3-oxopentylidene)amino]ethylimino]-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-[2-[(4,4-dimethyl-3-oxopentylidene)amino]ethylimino]-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-[2-[(4,4-dimethyl-3-oxopentylidene)amino]ethylimino]-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)C/C=N/CC/N=C/CC(=O)C(C)(C)C.
What is the InChIKey of 1-[2-[(4,4-dimethyl-3-oxopentylidene)amino]ethylimino]-4,4-dimethylpentan-3-one?
The InChIKey is IQVOOTDTNJGWFB-BEQMOXJMSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-15(2,3)13(19)7-9-17-11-12-18-10-8-14(20)16(4,5)6/h9-10H,7-8,11-12H2,1-6H3/b17-9+,18-10+.
What are the key properties of 1-[2-[(4,4-dimethyl-3-oxopentylidene)amino]ethylimino]-4,4-dimethylpentan-3-one?
1-[2-[(4,4-dimethyl-3-oxopentylidene)amino]ethylimino]-4,4-dimethylpentan-3-one has a molecular weight of 280.41 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4,4-dimethyl-3-oxopentylidene)amino]ethylimino]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 18322626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).