3-[ethyl(hexa-1,3,5-trien-3-yl)amino]-3-oxopropanoic acid

C11H15NO3 — CID 123187849

IUPAC3-[ethyl(hexa-1,3,5-trien-3-yl)amino]-3-oxopropanoic acid
SMILESC=CC=C(C=C)N(CC)C(=O)CC(=O)O
InChIInChI=1S/C11H15NO3/c1-4-7-9(5-2)12(6-3)10(13)8-11(14)15/h4-5,7H,1-2,6,8H2,3H3,(H,14,15)
InChIKeyARVUYMJCLIDHJD-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.57
Rot. Bonds6

About 3-[ethyl(hexa-1,3,5-trien-3-yl)amino]-3-oxopropanoic acid

3-[ethyl(hexa-1,3,5-trien-3-yl)amino]-3-oxopropanoic acid (PubChem CID 123187849) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 3-[ethyl(hexa-1,3,5-trien-3-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[ethyl(hexa-1,3,5-trien-3-yl)amino]-3-oxopropanoic acid
PubChem CID123187849
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name3-[ethyl(hexa-1,3,5-trien-3-yl)amino]-3-oxopropanoic acid
SMILESC=CC=C(C=C)N(CC)C(=O)CC(=O)O
InChIInChI=1S/C11H15NO3/c1-4-7-9(5-2)12(6-3)10(13)8-11(14)15/h4-5,7H,1-2,6,8H2,3H3,(H,14,15)
InChIKeyARVUYMJCLIDHJD-UHFFFAOYSA-N
XLogP1.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(hexa-1,3,5-trien-3-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[ethyl(hexa-1,3,5-trien-3-yl)amino]-3-oxopropanoic acid (CID 123187849) is 3-[ethyl(hexa-1,3,5-trien-3-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[ethyl(hexa-1,3,5-trien-3-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[ethyl(hexa-1,3,5-trien-3-yl)amino]-3-oxopropanoic acid is C=CC=C(C=C)N(CC)C(=O)CC(=O)O.
What is the InChIKey of 3-[ethyl(hexa-1,3,5-trien-3-yl)amino]-3-oxopropanoic acid?
The InChIKey is ARVUYMJCLIDHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-4-7-9(5-2)12(6-3)10(13)8-11(14)15/h4-5,7H,1-2,6,8H2,3H3,(H,14,15).
What are the key properties of 3-[ethyl(hexa-1,3,5-trien-3-yl)amino]-3-oxopropanoic acid?
3-[ethyl(hexa-1,3,5-trien-3-yl)amino]-3-oxopropanoic acid has a molecular weight of 209.24 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(hexa-1,3,5-trien-3-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 123187849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).