(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-one

C8H11NO — CID 146640470

IUPAC(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-one
SMILESC=N/C=C\C=C(/C)C(C)=O
InChIInChI=1S/C8H11NO/c1-7(8(2)10)5-4-6-9-3/h4-6H,3H2,1-2H3/b6-4-,7-5+
InChIKeyQFHLCZLDDDTRIZ-XGXWUAJZSA-N
MW137.18 g/mol
LogP1.74
Rot. Bonds3

About (3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-one

(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-one (PubChem CID 146640470) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-one
PubChem CID146640470
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-one
SMILESC=N/C=C\C=C(/C)C(C)=O
InChIInChI=1S/C8H11NO/c1-7(8(2)10)5-4-6-9-3/h4-6H,3H2,1-2H3/b6-4-,7-5+
InChIKeyQFHLCZLDDDTRIZ-XGXWUAJZSA-N
XLogP1.74
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-one?
The IUPAC name of (3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-one (CID 146640470) is (3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-one.
What is the SMILES notation for (3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-one?
The canonical SMILES for (3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-one is C=N/C=C\C=C(/C)C(C)=O.
What is the InChIKey of (3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-one?
The InChIKey is QFHLCZLDDDTRIZ-XGXWUAJZSA-N. The full InChI is InChI=1S/C8H11NO/c1-7(8(2)10)5-4-6-9-3/h4-6H,3H2,1-2H3/b6-4-,7-5+.
What are the key properties of (3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-one?
(3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-one has a molecular weight of 137.18 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-one is sourced from PubChem (CID 146640470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).