(2Z)-2-but-2-enyl-3-(methylcarbamoyl)hepta-2,5-dienoic acid

C13H19NO3 — CID 129225051

IUPAC(2Z)-2-but-2-enyl-3-(methylcarbamoyl)hepta-2,5-dienoic acid
SMILESCC=CC/C(C(=O)O)=C(\CC=CC)C(=O)NC
InChIInChI=1S/C13H19NO3/c1-4-6-8-10(12(15)14-3)11(13(16)17)9-7-5-2/h4-7H,8-9H2,1-3H3,(H,14,15)(H,16,17)/b6-4?,7-5?,11-10-
InChIKeyXOOLOYKRMNIADW-HKTUPGGHSA-N
MW237.30 g/mol
LogP2.05
Rot. Bonds6

About (2Z)-2-but-2-enyl-3-(methylcarbamoyl)hepta-2,5-dienoic acid

(2Z)-2-but-2-enyl-3-(methylcarbamoyl)hepta-2,5-dienoic acid (PubChem CID 129225051) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2Z)-2-but-2-enyl-3-(methylcarbamoyl)hepta-2,5-dienoic acid.

Molecular Properties

Compound Name(2Z)-2-but-2-enyl-3-(methylcarbamoyl)hepta-2,5-dienoic acid
PubChem CID129225051
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(2Z)-2-but-2-enyl-3-(methylcarbamoyl)hepta-2,5-dienoic acid
SMILESCC=CC/C(C(=O)O)=C(\CC=CC)C(=O)NC
InChIInChI=1S/C13H19NO3/c1-4-6-8-10(12(15)14-3)11(13(16)17)9-7-5-2/h4-7H,8-9H2,1-3H3,(H,14,15)(H,16,17)/b6-4?,7-5?,11-10-
InChIKeyXOOLOYKRMNIADW-HKTUPGGHSA-N
XLogP2.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-but-2-enyl-3-(methylcarbamoyl)hepta-2,5-dienoic acid?
The IUPAC name of (2Z)-2-but-2-enyl-3-(methylcarbamoyl)hepta-2,5-dienoic acid (CID 129225051) is (2Z)-2-but-2-enyl-3-(methylcarbamoyl)hepta-2,5-dienoic acid.
What is the SMILES notation for (2Z)-2-but-2-enyl-3-(methylcarbamoyl)hepta-2,5-dienoic acid?
The canonical SMILES for (2Z)-2-but-2-enyl-3-(methylcarbamoyl)hepta-2,5-dienoic acid is CC=CC/C(C(=O)O)=C(\CC=CC)C(=O)NC.
What is the InChIKey of (2Z)-2-but-2-enyl-3-(methylcarbamoyl)hepta-2,5-dienoic acid?
The InChIKey is XOOLOYKRMNIADW-HKTUPGGHSA-N. The full InChI is InChI=1S/C13H19NO3/c1-4-6-8-10(12(15)14-3)11(13(16)17)9-7-5-2/h4-7H,8-9H2,1-3H3,(H,14,15)(H,16,17)/b6-4?,7-5?,11-10-.
What are the key properties of (2Z)-2-but-2-enyl-3-(methylcarbamoyl)hepta-2,5-dienoic acid?
(2Z)-2-but-2-enyl-3-(methylcarbamoyl)hepta-2,5-dienoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-but-2-enyl-3-(methylcarbamoyl)hepta-2,5-dienoic acid is sourced from PubChem (CID 129225051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).