ethyl 2-(hexa-2,4-dien-3-ylamino)-2-oxoacetate

C10H15NO3 — CID 90908970

IUPACethyl 2-(hexa-2,4-dien-3-ylamino)-2-oxoacetate
SMILESCC=CC(=CC)NC(=O)C(=O)OCC
InChIInChI=1S/C10H15NO3/c1-4-7-8(5-2)11-9(12)10(13)14-6-3/h4-5,7H,6H2,1-3H3,(H,11,12)
InChIKeyDJFJJYGIQROWTI-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.15
Rot. Bonds3

About ethyl 2-(hexa-2,4-dien-3-ylamino)-2-oxoacetate

ethyl 2-(hexa-2,4-dien-3-ylamino)-2-oxoacetate (PubChem CID 90908970) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethyl 2-(hexa-2,4-dien-3-ylamino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(hexa-2,4-dien-3-ylamino)-2-oxoacetate
PubChem CID90908970
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethyl 2-(hexa-2,4-dien-3-ylamino)-2-oxoacetate
SMILESCC=CC(=CC)NC(=O)C(=O)OCC
InChIInChI=1S/C10H15NO3/c1-4-7-8(5-2)11-9(12)10(13)14-6-3/h4-5,7H,6H2,1-3H3,(H,11,12)
InChIKeyDJFJJYGIQROWTI-UHFFFAOYSA-N
XLogP1.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(hexa-2,4-dien-3-ylamino)-2-oxoacetate?
The IUPAC name of ethyl 2-(hexa-2,4-dien-3-ylamino)-2-oxoacetate (CID 90908970) is ethyl 2-(hexa-2,4-dien-3-ylamino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(hexa-2,4-dien-3-ylamino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(hexa-2,4-dien-3-ylamino)-2-oxoacetate is CC=CC(=CC)NC(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-(hexa-2,4-dien-3-ylamino)-2-oxoacetate?
The InChIKey is DJFJJYGIQROWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-4-7-8(5-2)11-9(12)10(13)14-6-3/h4-5,7H,6H2,1-3H3,(H,11,12).
What are the key properties of ethyl 2-(hexa-2,4-dien-3-ylamino)-2-oxoacetate?
ethyl 2-(hexa-2,4-dien-3-ylamino)-2-oxoacetate has a molecular weight of 197.23 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(hexa-2,4-dien-3-ylamino)-2-oxoacetate is sourced from PubChem (CID 90908970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).