methyl 2-(but-2-ynoylamino)-2-methylhexa-3,4-dienoate

C12H15NO3 — CID 102158078

IUPACmethyl 2-(but-2-ynoylamino)-2-methylhexa-3,4-dienoate
SMILESCC#CC(=O)NC(C)(C=C=CC)C(=O)OC
InChIInChI=1S/C12H15NO3/c1-5-7-9-12(3,11(15)16-4)13-10(14)8-6-2/h5,9H,1-4H3,(H,13,14)
InChIKeyWBMOXZDNXIEACC-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.79
Rot. Bonds3

About methyl 2-(but-2-ynoylamino)-2-methylhexa-3,4-dienoate

methyl 2-(but-2-ynoylamino)-2-methylhexa-3,4-dienoate (PubChem CID 102158078) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 2-(but-2-ynoylamino)-2-methylhexa-3,4-dienoate.

Molecular Properties

Compound Namemethyl 2-(but-2-ynoylamino)-2-methylhexa-3,4-dienoate
PubChem CID102158078
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 2-(but-2-ynoylamino)-2-methylhexa-3,4-dienoate
SMILESCC#CC(=O)NC(C)(C=C=CC)C(=O)OC
InChIInChI=1S/C12H15NO3/c1-5-7-9-12(3,11(15)16-4)13-10(14)8-6-2/h5,9H,1-4H3,(H,13,14)
InChIKeyWBMOXZDNXIEACC-UHFFFAOYSA-N
XLogP0.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(but-2-ynoylamino)-2-methylhexa-3,4-dienoate?
The IUPAC name of methyl 2-(but-2-ynoylamino)-2-methylhexa-3,4-dienoate (CID 102158078) is methyl 2-(but-2-ynoylamino)-2-methylhexa-3,4-dienoate.
What is the SMILES notation for methyl 2-(but-2-ynoylamino)-2-methylhexa-3,4-dienoate?
The canonical SMILES for methyl 2-(but-2-ynoylamino)-2-methylhexa-3,4-dienoate is CC#CC(=O)NC(C)(C=C=CC)C(=O)OC.
What is the InChIKey of methyl 2-(but-2-ynoylamino)-2-methylhexa-3,4-dienoate?
The InChIKey is WBMOXZDNXIEACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-5-7-9-12(3,11(15)16-4)13-10(14)8-6-2/h5,9H,1-4H3,(H,13,14).
What are the key properties of methyl 2-(but-2-ynoylamino)-2-methylhexa-3,4-dienoate?
methyl 2-(but-2-ynoylamino)-2-methylhexa-3,4-dienoate has a molecular weight of 221.26 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(but-2-ynoylamino)-2-methylhexa-3,4-dienoate is sourced from PubChem (CID 102158078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).