4-carbamoyl-2-methylhexa-2,4-dienoic acid

C8H11NO3 — CID 118260959

IUPAC4-carbamoyl-2-methylhexa-2,4-dienoic acid
SMILESCC=C(C=C(C)C(=O)O)C(N)=O
InChIInChI=1S/C8H11NO3/c1-3-6(7(9)10)4-5(2)8(11)12/h3-4H,1-2H3,(H2,9,10)(H,11,12)
InChIKeyIEDCVZPBGLYAEZ-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.45
Rot. Bonds3

About 4-carbamoyl-2-methylhexa-2,4-dienoic acid

4-carbamoyl-2-methylhexa-2,4-dienoic acid (PubChem CID 118260959) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-carbamoyl-2-methylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name4-carbamoyl-2-methylhexa-2,4-dienoic acid
PubChem CID118260959
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name4-carbamoyl-2-methylhexa-2,4-dienoic acid
SMILESCC=C(C=C(C)C(=O)O)C(N)=O
InChIInChI=1S/C8H11NO3/c1-3-6(7(9)10)4-5(2)8(11)12/h3-4H,1-2H3,(H2,9,10)(H,11,12)
InChIKeyIEDCVZPBGLYAEZ-UHFFFAOYSA-N
XLogP0.45
TPSA80.39 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 ≤ 50.45
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 4-carbamoyl-2-methylhexa-2,4-dienoic acid?
The IUPAC name of 4-carbamoyl-2-methylhexa-2,4-dienoic acid (CID 118260959) is 4-carbamoyl-2-methylhexa-2,4-dienoic acid.
What is the SMILES notation for 4-carbamoyl-2-methylhexa-2,4-dienoic acid?
The canonical SMILES for 4-carbamoyl-2-methylhexa-2,4-dienoic acid is CC=C(C=C(C)C(=O)O)C(N)=O.
What is the InChIKey of 4-carbamoyl-2-methylhexa-2,4-dienoic acid?
The InChIKey is IEDCVZPBGLYAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-6(7(9)10)4-5(2)8(11)12/h3-4H,1-2H3,(H2,9,10)(H,11,12).
What are the key properties of 4-carbamoyl-2-methylhexa-2,4-dienoic acid?
4-carbamoyl-2-methylhexa-2,4-dienoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoyl-2-methylhexa-2,4-dienoic acid is sourced from PubChem (CID 118260959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).