(2E)-2-methyl-4-(methylcarbamoyl)penta-2,4-dienoic acid

C8H11NO3 — CID 143729990

IUPAC(2E)-2-methyl-4-(methylcarbamoyl)penta-2,4-dienoic acid
SMILESC=C(/C=C(\C)C(=O)O)C(=O)NC
InChIInChI=1S/C8H11NO3/c1-5(7(10)9-3)4-6(2)8(11)12/h4H,1H2,2-3H3,(H,9,10)(H,11,12)/b6-4+
InChIKeyMCXTVFXNIGJJTM-GQCTYLIASA-N
MW169.18 g/mol
LogP0.32
Rot. Bonds3

About (2E)-2-methyl-4-(methylcarbamoyl)penta-2,4-dienoic acid

(2E)-2-methyl-4-(methylcarbamoyl)penta-2,4-dienoic acid (PubChem CID 143729990) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (2E)-2-methyl-4-(methylcarbamoyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-2-methyl-4-(methylcarbamoyl)penta-2,4-dienoic acid
PubChem CID143729990
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(2E)-2-methyl-4-(methylcarbamoyl)penta-2,4-dienoic acid
SMILESC=C(/C=C(\C)C(=O)O)C(=O)NC
InChIInChI=1S/C8H11NO3/c1-5(7(10)9-3)4-6(2)8(11)12/h4H,1H2,2-3H3,(H,9,10)(H,11,12)/b6-4+
InChIKeyMCXTVFXNIGJJTM-GQCTYLIASA-N
XLogP0.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2E)-2-methyl-4-(methylcarbamoyl)penta-2,4-dienoic acid?
The IUPAC name of (2E)-2-methyl-4-(methylcarbamoyl)penta-2,4-dienoic acid (CID 143729990) is (2E)-2-methyl-4-(methylcarbamoyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E)-2-methyl-4-(methylcarbamoyl)penta-2,4-dienoic acid?
The canonical SMILES for (2E)-2-methyl-4-(methylcarbamoyl)penta-2,4-dienoic acid is C=C(/C=C(\C)C(=O)O)C(=O)NC.
What is the InChIKey of (2E)-2-methyl-4-(methylcarbamoyl)penta-2,4-dienoic acid?
The InChIKey is MCXTVFXNIGJJTM-GQCTYLIASA-N. The full InChI is InChI=1S/C8H11NO3/c1-5(7(10)9-3)4-6(2)8(11)12/h4H,1H2,2-3H3,(H,9,10)(H,11,12)/b6-4+.
What are the key properties of (2E)-2-methyl-4-(methylcarbamoyl)penta-2,4-dienoic acid?
(2E)-2-methyl-4-(methylcarbamoyl)penta-2,4-dienoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-methyl-4-(methylcarbamoyl)penta-2,4-dienoic acid is sourced from PubChem (CID 143729990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).