methyl 2-acetyl-7-(dimethylamino)-4-methylhepta-2,4,6-trienoate

C13H19NO3 — CID 76836198

IUPACmethyl 2-acetyl-7-(dimethylamino)-4-methylhepta-2,4,6-trienoate
SMILESCOC(=O)C(=CC(C)=CC=CN(C)C)C(C)=O
InChIInChI=1S/C13H19NO3/c1-10(7-6-8-14(3)4)9-12(11(2)15)13(16)17-5/h6-9H,1-5H3
InChIKeyJEDOAIXHJYIASM-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.70
Rot. Bonds5

About methyl 2-acetyl-7-(dimethylamino)-4-methylhepta-2,4,6-trienoate

methyl 2-acetyl-7-(dimethylamino)-4-methylhepta-2,4,6-trienoate (PubChem CID 76836198) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 2-acetyl-7-(dimethylamino)-4-methylhepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl 2-acetyl-7-(dimethylamino)-4-methylhepta-2,4,6-trienoate
PubChem CID76836198
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 2-acetyl-7-(dimethylamino)-4-methylhepta-2,4,6-trienoate
SMILESCOC(=O)C(=CC(C)=CC=CN(C)C)C(C)=O
InChIInChI=1S/C13H19NO3/c1-10(7-6-8-14(3)4)9-12(11(2)15)13(16)17-5/h6-9H,1-5H3
InChIKeyJEDOAIXHJYIASM-UHFFFAOYSA-N
XLogP1.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl 2-(dimethylaminomethylidene)-3-oxobutanoate
CID 53395488
methyl (2E,4E)-5-(dimethylamino)-2-ethylpenta-2,4-dienoate
CID 6385627
methyl (2Z,4E)-2-acetyl-5-(dipropylamino)penta-2,4-dienoate
CID 2248011
[5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium
CID 75985012
methyl 5-(dimethylamino)penta-2,4-dienoate
CID 85176290
[(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium
CID 2272891
[(2Z,4E)-5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium tetrafluoroborate
CID 53235556
methyl (2Z,4E)-2-acetyl-3,5-bis(dimethylamino)penta-2,4-dienoate
CID 2265578
methyl 2-cyano-7-(dimethylamino)-5-methylhepta-2,4,6-trienoate
CID 76836197
methyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate
CID 5363486
CID 87704486
CID 87704486
ethane;methyl 2-oxopropanoate
CID 142946473

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-7-(dimethylamino)-4-methylhepta-2,4,6-trienoate?
The IUPAC name of methyl 2-acetyl-7-(dimethylamino)-4-methylhepta-2,4,6-trienoate (CID 76836198) is methyl 2-acetyl-7-(dimethylamino)-4-methylhepta-2,4,6-trienoate.
What is the SMILES notation for methyl 2-acetyl-7-(dimethylamino)-4-methylhepta-2,4,6-trienoate?
The canonical SMILES for methyl 2-acetyl-7-(dimethylamino)-4-methylhepta-2,4,6-trienoate is COC(=O)C(=CC(C)=CC=CN(C)C)C(C)=O.
What is the InChIKey of methyl 2-acetyl-7-(dimethylamino)-4-methylhepta-2,4,6-trienoate?
The InChIKey is JEDOAIXHJYIASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(7-6-8-14(3)4)9-12(11(2)15)13(16)17-5/h6-9H,1-5H3.
What are the key properties of methyl 2-acetyl-7-(dimethylamino)-4-methylhepta-2,4,6-trienoate?
methyl 2-acetyl-7-(dimethylamino)-4-methylhepta-2,4,6-trienoate has a molecular weight of 237.30 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-7-(dimethylamino)-4-methylhepta-2,4,6-trienoate is sourced from PubChem (CID 76836198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).