methyl 2-methyl-2-(prop-2-ynoylamino)hexa-3,4-dienoate

C11H13NO3 — CID 102158077

IUPACmethyl 2-methyl-2-(prop-2-ynoylamino)hexa-3,4-dienoate
SMILESC#CC(=O)NC(C)(C=C=CC)C(=O)OC
InChIInChI=1S/C11H13NO3/c1-5-7-8-11(3,10(14)15-4)12-9(13)6-2/h2,5,8H,1,3-4H3,(H,12,13)
InChIKeyYSINXGCCRUKSJQ-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.40
Rot. Bonds3

About methyl 2-methyl-2-(prop-2-ynoylamino)hexa-3,4-dienoate

methyl 2-methyl-2-(prop-2-ynoylamino)hexa-3,4-dienoate (PubChem CID 102158077) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 2-methyl-2-(prop-2-ynoylamino)hexa-3,4-dienoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(prop-2-ynoylamino)hexa-3,4-dienoate
PubChem CID102158077
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 2-methyl-2-(prop-2-ynoylamino)hexa-3,4-dienoate
SMILESC#CC(=O)NC(C)(C=C=CC)C(=O)OC
InChIInChI=1S/C11H13NO3/c1-5-7-8-11(3,10(14)15-4)12-9(13)6-2/h2,5,8H,1,3-4H3,(H,12,13)
InChIKeyYSINXGCCRUKSJQ-UHFFFAOYSA-N
XLogP0.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.40
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-methyl-2-(prop-2-ynoylamino)hexa-3,4-dienoate?
The IUPAC name of methyl 2-methyl-2-(prop-2-ynoylamino)hexa-3,4-dienoate (CID 102158077) is methyl 2-methyl-2-(prop-2-ynoylamino)hexa-3,4-dienoate.
What is the SMILES notation for methyl 2-methyl-2-(prop-2-ynoylamino)hexa-3,4-dienoate?
The canonical SMILES for methyl 2-methyl-2-(prop-2-ynoylamino)hexa-3,4-dienoate is C#CC(=O)NC(C)(C=C=CC)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-(prop-2-ynoylamino)hexa-3,4-dienoate?
The InChIKey is YSINXGCCRUKSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-5-7-8-11(3,10(14)15-4)12-9(13)6-2/h2,5,8H,1,3-4H3,(H,12,13).
What are the key properties of methyl 2-methyl-2-(prop-2-ynoylamino)hexa-3,4-dienoate?
methyl 2-methyl-2-(prop-2-ynoylamino)hexa-3,4-dienoate has a molecular weight of 207.23 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(prop-2-ynoylamino)hexa-3,4-dienoate is sourced from PubChem (CID 102158077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).