(2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid

C9H14N2O3 — CID 55255314

IUPAC(2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C\N(C)C)=C(/C(N)=O)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-6(4-5-11(2)3)7(8(10)12)9(13)14/h4-5H,1-3H3,(H2,10,12)(H,13,14)/b5-4-,7-6+
InChIKeyKYEUFWQWVMIVEP-SCFJQAPRSA-N
MW198.22 g/mol
LogP-0.05
Rot. Bonds4

About (2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid

(2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid (PubChem CID 55255314) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid
PubChem CID55255314
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C\N(C)C)=C(/C(N)=O)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-6(4-5-11(2)3)7(8(10)12)9(13)14/h4-5H,1-3H3,(H2,10,12)(H,13,14)/b5-4-,7-6+
InChIKeyKYEUFWQWVMIVEP-SCFJQAPRSA-N
XLogP-0.05
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid (CID 55255314) is (2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid is CC(/C=C\N(C)C)=C(/C(N)=O)C(=O)O.
What is the InChIKey of (2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid?
The InChIKey is KYEUFWQWVMIVEP-SCFJQAPRSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6(4-5-11(2)3)7(8(10)12)9(13)14/h4-5H,1-3H3,(H2,10,12)(H,13,14)/b5-4-,7-6+.
What are the key properties of (2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid?
(2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid has a molecular weight of 198.22 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 55255314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).