(E)-5-imino-3,6-dimethyloct-3-en-2-one

C10H17NO — CID 123527531

IUPAC(E)-5-imino-3,6-dimethyloct-3-en-2-one
SMILES[H]/N=C(/C=C(\C)C(C)=O)C(C)CC
InChIInChI=1S/C10H17NO/c1-5-7(2)10(11)6-8(3)9(4)12/h6-7,11H,5H2,1-4H3/b8-6+,11-10-
InChIKeyLRSVIQHEZJCPBJ-PRNVZQMKSA-N
MW167.25 g/mol
LogP2.59
Rot. Bonds4

About (E)-5-imino-3,6-dimethyloct-3-en-2-one

(E)-5-imino-3,6-dimethyloct-3-en-2-one (PubChem CID 123527531) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (E)-5-imino-3,6-dimethyloct-3-en-2-one.

Molecular Properties

Compound Name(E)-5-imino-3,6-dimethyloct-3-en-2-one
PubChem CID123527531
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(E)-5-imino-3,6-dimethyloct-3-en-2-one
SMILES[H]/N=C(/C=C(\C)C(C)=O)C(C)CC
InChIInChI=1S/C10H17NO/c1-5-7(2)10(11)6-8(3)9(4)12/h6-7,11H,5H2,1-4H3/b8-6+,11-10-
InChIKeyLRSVIQHEZJCPBJ-PRNVZQMKSA-N
XLogP2.59
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Imino-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 20496336
2-Ethyl-benzoquinone imine
CID 132277171
(E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one
CID 123392429
2,6-Diisopropyl-4-iminocyclohexa-2,5-dien-1-one
CID 129747366
4-Imino-2,6-dimethylcyclohex-2-en-1-one
CID 178244250
4-Imino-2,5-dimethylcyclohexa-2,5-dien-1-one
CID 20292609
2,3-Diethyl-4-iminocyclohexa-2,5-dien-1-one
CID 54009764
4-Imino-2,6-dimethylcyclohexa-2,5-dien-1-one;yttrium
CID 59189396
1-(5-Imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone
CID 90855946
(E)-2-imino-4-propan-2-yloct-4-en-3-one
CID 91087920
(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanium
CID 91233341
(Z,5E)-5-ethylidene-6-imino-3-methyldec-7-en-4-one
CID 91262997

Frequently Asked Questions

What is the IUPAC name of (E)-5-imino-3,6-dimethyloct-3-en-2-one?
The IUPAC name of (E)-5-imino-3,6-dimethyloct-3-en-2-one (CID 123527531) is (E)-5-imino-3,6-dimethyloct-3-en-2-one.
What is the SMILES notation for (E)-5-imino-3,6-dimethyloct-3-en-2-one?
The canonical SMILES for (E)-5-imino-3,6-dimethyloct-3-en-2-one is [H]/N=C(/C=C(\C)C(C)=O)C(C)CC.
What is the InChIKey of (E)-5-imino-3,6-dimethyloct-3-en-2-one?
The InChIKey is LRSVIQHEZJCPBJ-PRNVZQMKSA-N. The full InChI is InChI=1S/C10H17NO/c1-5-7(2)10(11)6-8(3)9(4)12/h6-7,11H,5H2,1-4H3/b8-6+,11-10-.
What are the key properties of (E)-5-imino-3,6-dimethyloct-3-en-2-one?
(E)-5-imino-3,6-dimethyloct-3-en-2-one has a molecular weight of 167.25 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-imino-3,6-dimethyloct-3-en-2-one is sourced from PubChem (CID 123527531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).