[(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium

C10H16NO3+ — CID 2272891

IUPAC[(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium
SMILESCOC(=O)/C(=C\C=C\[NH+](C)C)C(C)=O
InChIInChI=1S/C10H15NO3/c1-8(12)9(10(13)14-4)6-5-7-11(2)3/h5-7H,1-4H3/p+1/b7-5+,9-6-
InChIKeyPRYMZHJRKDKKKR-BEDCHXNXSA-O
MW198.24 g/mol
LogP-0.67
Rot. Bonds4

About [(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium

[(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium (PubChem CID 2272891) has the molecular formula C10H16NO3+ and a molecular weight of 198.24 g/mol. Its IUPAC name is [(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium.

Molecular Properties

Compound Name[(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium
PubChem CID2272891
Molecular FormulaC10H16NO3+
Molecular Weight198.24 g/mol
Exact Mass198.11
IUPAC Name[(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium
SMILESCOC(=O)/C(=C\C=C\[NH+](C)C)C(C)=O
InChIInChI=1S/C10H15NO3/c1-8(12)9(10(13)14-4)6-5-7-11(2)3/h5-7H,1-4H3/p+1/b7-5+,9-6-
InChIKeyPRYMZHJRKDKKKR-BEDCHXNXSA-O
XLogP-0.67
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2Z,4E)-2-acetyl-5-(dipropylamino)penta-2,4-dienoate
CID 2248011
methyl (2Z,4E)-2-acetyl-5-thiophen-2-ylpenta-2,4-dienoate
CID 805471
methyl (Z)-2-acetyl-4-methylpent-2-enoate
CID 23247156
methyl 2-(dimethylaminomethylidene)-3-oxobutanoate
CID 53395488
methyl 2-acetyl-7-(dimethylamino)-4-methylhepta-2,4,6-trienoate
CID 76836198
methyl (E)-2-acetylhex-2-enoate
CID 12838651
methyl 2-(ethoxymethylidene)-3-oxobutanoate
CID 54517351
methyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate
CID 11051871
dimethyl 2-(formyloxymethylidene)propanedioate
CID 54473959
methyl (2E,4Z)-5-amino-2-(1-methoxyethenyl)penta-2,4-dienoate
CID 88913396
methyl 3-oxo-2-(piperidin-1-ylmethylidene)butanoate
CID 54144395
methyl 2-oxopropanoate;hydrate
CID 172759960

Frequently Asked Questions

What is the IUPAC name of [(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium?
The IUPAC name of [(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium (CID 2272891) is [(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium.
What is the SMILES notation for [(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium?
The canonical SMILES for [(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium is COC(=O)/C(=C\C=C\[NH+](C)C)C(C)=O.
What is the InChIKey of [(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium?
The InChIKey is PRYMZHJRKDKKKR-BEDCHXNXSA-O. The full InChI is InChI=1S/C10H15NO3/c1-8(12)9(10(13)14-4)6-5-7-11(2)3/h5-7H,1-4H3/p+1/b7-5+,9-6-.
What are the key properties of [(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium?
[(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium has a molecular weight of 198.24 g/mol, XLogP of -0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium is sourced from PubChem (CID 2272891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).