[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl] 3-amino-3-oxopropanoate

C12H15NO3 — CID 138666186

IUPAC[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl] 3-amino-3-oxopropanoate
SMILESC=C/C=C\C(=C/C=C)COC(=O)CC(N)=O
InChIInChI=1S/C12H15NO3/c1-3-5-7-10(6-4-2)9-16-12(15)8-11(13)14/h3-7H,1-2,8-9H2,(H2,13,14)/b7-5-,10-6+
InChIKeyRGIKFKWMMIUWPL-ZPRNNRRZSA-N
MW221.26 g/mol
LogP1.26
Rot. Bonds7

About [(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl] 3-amino-3-oxopropanoate

[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl] 3-amino-3-oxopropanoate (PubChem CID 138666186) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is [(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl] 3-amino-3-oxopropanoate.

Molecular Properties

Compound Name[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl] 3-amino-3-oxopropanoate
PubChem CID138666186
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl] 3-amino-3-oxopropanoate
SMILESC=C/C=C\C(=C/C=C)COC(=O)CC(N)=O
InChIInChI=1S/C12H15NO3/c1-3-5-7-10(6-4-2)9-16-12(15)8-11(13)14/h3-7H,1-2,8-9H2,(H2,13,14)/b7-5-,10-6+
InChIKeyRGIKFKWMMIUWPL-ZPRNNRRZSA-N
XLogP1.26
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl] 3-amino-3-oxopropanoate?
The IUPAC name of [(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl] 3-amino-3-oxopropanoate (CID 138666186) is [(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl] 3-amino-3-oxopropanoate.
What is the SMILES notation for [(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl] 3-amino-3-oxopropanoate?
The canonical SMILES for [(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl] 3-amino-3-oxopropanoate is C=C/C=C\C(=C/C=C)COC(=O)CC(N)=O.
What is the InChIKey of [(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl] 3-amino-3-oxopropanoate?
The InChIKey is RGIKFKWMMIUWPL-ZPRNNRRZSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-5-7-10(6-4-2)9-16-12(15)8-11(13)14/h3-7H,1-2,8-9H2,(H2,13,14)/b7-5-,10-6+.
What are the key properties of [(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl] 3-amino-3-oxopropanoate?
[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl] 3-amino-3-oxopropanoate has a molecular weight of 221.26 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl] 3-amino-3-oxopropanoate is sourced from PubChem (CID 138666186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).