(E)-3-amino-6-methylhept-3-ene-2,5-dione

C8H13NO2 — CID 170266164

IUPAC(E)-3-amino-6-methylhept-3-ene-2,5-dione
SMILESCC(=O)/C(N)=C\C(=O)C(C)C
InChIInChI=1S/C8H13NO2/c1-5(2)8(11)4-7(9)6(3)10/h4-5H,9H2,1-3H3/b7-4+
InChIKeyLSLZLEFYDBQNML-QPJJXVBHSA-N
MW155.20 g/mol
LogP0.64
Rot. Bonds3

About (E)-3-amino-6-methylhept-3-ene-2,5-dione

(E)-3-amino-6-methylhept-3-ene-2,5-dione (PubChem CID 170266164) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (E)-3-amino-6-methylhept-3-ene-2,5-dione.

Molecular Properties

Compound Name(E)-3-amino-6-methylhept-3-ene-2,5-dione
PubChem CID170266164
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(E)-3-amino-6-methylhept-3-ene-2,5-dione
SMILESCC(=O)/C(N)=C\C(=O)C(C)C
InChIInChI=1S/C8H13NO2/c1-5(2)8(11)4-7(9)6(3)10/h4-5H,9H2,1-3H3/b7-4+
InChIKeyLSLZLEFYDBQNML-QPJJXVBHSA-N
XLogP0.64
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one
CID 5378288
bis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+)
CID 152982295
[2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate
CID 89130039
5-amino-6-methoxy-2,6-dimethylhept-4-en-3-one
CID 53406966
3,5-diaminopent-3-en-2-one
CID 173435914
2,6-dimethyl-5-oxohept-3-en-3-olate
CID 99939056
2-methylpropanamide;bis(propan-2-one)
CID 174404145
(E)-1-chloro-1,2-dideuterio-4-methylpent-1-en-3-one
CID 102248178
cyclopentane;2-methylpropanamide
CID 142523492
(4Z)-2,6-dimethyl-5-methylsulfanylhepta-4,6-dien-3-one
CID 101185151
(Z)-4-methoxy-2,7-dimethyloct-4-ene-3,6-dione
CID 58193333
(E)-5-methyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enal
CID 176943178

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-6-methylhept-3-ene-2,5-dione?
The IUPAC name of (E)-3-amino-6-methylhept-3-ene-2,5-dione (CID 170266164) is (E)-3-amino-6-methylhept-3-ene-2,5-dione.
What is the SMILES notation for (E)-3-amino-6-methylhept-3-ene-2,5-dione?
The canonical SMILES for (E)-3-amino-6-methylhept-3-ene-2,5-dione is CC(=O)/C(N)=C\C(=O)C(C)C.
What is the InChIKey of (E)-3-amino-6-methylhept-3-ene-2,5-dione?
The InChIKey is LSLZLEFYDBQNML-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H13NO2/c1-5(2)8(11)4-7(9)6(3)10/h4-5H,9H2,1-3H3/b7-4+.
What are the key properties of (E)-3-amino-6-methylhept-3-ene-2,5-dione?
(E)-3-amino-6-methylhept-3-ene-2,5-dione has a molecular weight of 155.20 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-6-methylhept-3-ene-2,5-dione is sourced from PubChem (CID 170266164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).