(E)-6,7-diimino-3,4-dimethyloct-4-en-2-one

C10H16N2O — CID 123547676

IUPAC(E)-6,7-diimino-3,4-dimethyloct-4-en-2-one
SMILES[H]/N=C(/C=C(\C)C(C)C(C)=O)C(\C)=N\[H]
InChIInChI=1S/C10H16N2O/c1-6(7(2)9(4)13)5-10(12)8(3)11/h5,7,11-12H,1-4H3/b6-5+,11-8+,12-10-
InChIKeyKMOVCHNGNGMKQP-CFPGVQLJSA-N
MW180.25 g/mol
LogP2.22
Rot. Bonds4

About (E)-6,7-diimino-3,4-dimethyloct-4-en-2-one

(E)-6,7-diimino-3,4-dimethyloct-4-en-2-one (PubChem CID 123547676) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is (E)-6,7-diimino-3,4-dimethyloct-4-en-2-one.

Molecular Properties

Compound Name(E)-6,7-diimino-3,4-dimethyloct-4-en-2-one
PubChem CID123547676
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name(E)-6,7-diimino-3,4-dimethyloct-4-en-2-one
SMILES[H]/N=C(/C=C(\C)C(C)C(C)=O)C(\C)=N\[H]
InChIInChI=1S/C10H16N2O/c1-6(7(2)9(4)13)5-10(12)8(3)11/h5,7,11-12H,1-4H3/b6-5+,11-8+,12-10-
InChIKeyKMOVCHNGNGMKQP-CFPGVQLJSA-N
XLogP2.22
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

(5E)-3-imino-6,10-dimethylundeca-5,9-dien-2-one
CID 88814103
(E)-2-imino-4-propan-2-yloct-4-en-3-one
CID 91087920
(Z,5E)-5-ethylidene-6-imino-3-methyldec-7-en-4-one
CID 91262997
(E)-5-imino-3,6-dimethyloct-3-en-2-one
CID 123527531
4-Imino-2,6-dimethylhept-5-en-3-one
CID 123908856
4-Imino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one
CID 130030077
5-Imino-3,3,7-trimethyloct-6-en-4-one
CID 143460352
(Z,3S)-5-ethanimidoyl-3-methylhept-5-en-2-one
CID 144390543
(E)-5-imino-8-methylnon-6-en-2-one
CID 144438690
(E)-5-imino-6-methyl-3-propanimidoylhept-3-en-2-one
CID 145187962
4-Imino-6-methylhept-5-en-3-one
CID 145636083
ethane;(4E)-6-imino-4,7-dimethylocta-1,4-dien-3-one;molecular hydrogen
CID 155718439

Frequently Asked Questions

What is the IUPAC name of (E)-6,7-diimino-3,4-dimethyloct-4-en-2-one?
The IUPAC name of (E)-6,7-diimino-3,4-dimethyloct-4-en-2-one (CID 123547676) is (E)-6,7-diimino-3,4-dimethyloct-4-en-2-one.
What is the SMILES notation for (E)-6,7-diimino-3,4-dimethyloct-4-en-2-one?
The canonical SMILES for (E)-6,7-diimino-3,4-dimethyloct-4-en-2-one is [H]/N=C(/C=C(\C)C(C)C(C)=O)C(\C)=N\[H].
What is the InChIKey of (E)-6,7-diimino-3,4-dimethyloct-4-en-2-one?
The InChIKey is KMOVCHNGNGMKQP-CFPGVQLJSA-N. The full InChI is InChI=1S/C10H16N2O/c1-6(7(2)9(4)13)5-10(12)8(3)11/h5,7,11-12H,1-4H3/b6-5+,11-8+,12-10-.
What are the key properties of (E)-6,7-diimino-3,4-dimethyloct-4-en-2-one?
(E)-6,7-diimino-3,4-dimethyloct-4-en-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,7-diimino-3,4-dimethyloct-4-en-2-one is sourced from PubChem (CID 123547676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).