(4Z)-3-methyliminohepta-4,6-dien-2-one

C8H11NO — CID 142875308

IUPAC(4Z)-3-methyliminohepta-4,6-dien-2-one
SMILESC=C/C=C\C(=N\C)C(C)=O
InChIInChI=1S/C8H11NO/c1-4-5-6-8(9-3)7(2)10/h4-6H,1H2,2-3H3/b6-5-,9-8-
InChIKeyLCUUXHGERKVJFY-AFJQJTPPSA-N
MW137.18 g/mol
LogP1.39
Rot. Bonds3

About (4Z)-3-methyliminohepta-4,6-dien-2-one

(4Z)-3-methyliminohepta-4,6-dien-2-one (PubChem CID 142875308) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (4Z)-3-methyliminohepta-4,6-dien-2-one.

Molecular Properties

Compound Name(4Z)-3-methyliminohepta-4,6-dien-2-one
PubChem CID142875308
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(4Z)-3-methyliminohepta-4,6-dien-2-one
SMILESC=C/C=C\C(=N\C)C(C)=O
InChIInChI=1S/C8H11NO/c1-4-5-6-8(9-3)7(2)10/h4-6H,1H2,2-3H3/b6-5-,9-8-
InChIKeyLCUUXHGERKVJFY-AFJQJTPPSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-3-methyliminohepta-4,6-dien-2-one?
The IUPAC name of (4Z)-3-methyliminohepta-4,6-dien-2-one (CID 142875308) is (4Z)-3-methyliminohepta-4,6-dien-2-one.
What is the SMILES notation for (4Z)-3-methyliminohepta-4,6-dien-2-one?
The canonical SMILES for (4Z)-3-methyliminohepta-4,6-dien-2-one is C=C/C=C\C(=N\C)C(C)=O.
What is the InChIKey of (4Z)-3-methyliminohepta-4,6-dien-2-one?
The InChIKey is LCUUXHGERKVJFY-AFJQJTPPSA-N. The full InChI is InChI=1S/C8H11NO/c1-4-5-6-8(9-3)7(2)10/h4-6H,1H2,2-3H3/b6-5-,9-8-.
What are the key properties of (4Z)-3-methyliminohepta-4,6-dien-2-one?
(4Z)-3-methyliminohepta-4,6-dien-2-one has a molecular weight of 137.18 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-methyliminohepta-4,6-dien-2-one is sourced from PubChem (CID 142875308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).