(E,7E)-7-hydroxyimino-2,5,8-trimethylnon-5-en-3-one

C12H21NO2 — CID 100998589

IUPAC(E,7E)-7-hydroxyimino-2,5,8-trimethylnon-5-en-3-one
SMILESC/C(=C\C(=N\O)C(C)C)CC(=O)C(C)C
InChIInChI=1S/C12H21NO2/c1-8(2)11(13-15)6-10(5)7-12(14)9(3)4/h6,8-9,15H,7H2,1-5H3/b10-6+,13-11-
InChIKeyINOIIGOYUFWCKR-MVEXZXKGSA-N
MW211.30 g/mol
LogP3.03
Rot. Bonds5

About (E,7E)-7-hydroxyimino-2,5,8-trimethylnon-5-en-3-one

(E,7E)-7-hydroxyimino-2,5,8-trimethylnon-5-en-3-one (PubChem CID 100998589) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (E,7E)-7-hydroxyimino-2,5,8-trimethylnon-5-en-3-one.

Molecular Properties

Compound Name(E,7E)-7-hydroxyimino-2,5,8-trimethylnon-5-en-3-one
PubChem CID100998589
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(E,7E)-7-hydroxyimino-2,5,8-trimethylnon-5-en-3-one
SMILESC/C(=C\C(=N\O)C(C)C)CC(=O)C(C)C
InChIInChI=1S/C12H21NO2/c1-8(2)11(13-15)6-10(5)7-12(14)9(3)4/h6,8-9,15H,7H2,1-5H3/b10-6+,13-11-
InChIKeyINOIIGOYUFWCKR-MVEXZXKGSA-N
XLogP3.03
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,7E)-7-hydroxyimino-2,5,8-trimethylnon-5-en-3-one?
The IUPAC name of (E,7E)-7-hydroxyimino-2,5,8-trimethylnon-5-en-3-one (CID 100998589) is (E,7E)-7-hydroxyimino-2,5,8-trimethylnon-5-en-3-one.
What is the SMILES notation for (E,7E)-7-hydroxyimino-2,5,8-trimethylnon-5-en-3-one?
The canonical SMILES for (E,7E)-7-hydroxyimino-2,5,8-trimethylnon-5-en-3-one is C/C(=C\C(=N\O)C(C)C)CC(=O)C(C)C.
What is the InChIKey of (E,7E)-7-hydroxyimino-2,5,8-trimethylnon-5-en-3-one?
The InChIKey is INOIIGOYUFWCKR-MVEXZXKGSA-N. The full InChI is InChI=1S/C12H21NO2/c1-8(2)11(13-15)6-10(5)7-12(14)9(3)4/h6,8-9,15H,7H2,1-5H3/b10-6+,13-11-.
What are the key properties of (E,7E)-7-hydroxyimino-2,5,8-trimethylnon-5-en-3-one?
(E,7E)-7-hydroxyimino-2,5,8-trimethylnon-5-en-3-one has a molecular weight of 211.30 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7E)-7-hydroxyimino-2,5,8-trimethylnon-5-en-3-one is sourced from PubChem (CID 100998589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).