methyl 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetate

C11H17NO3 — CID 14329793

IUPACmethyl 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetate
SMILESC/C=C(/C=C/C(=O)NCC(=O)OC)CC
InChIInChI=1S/C11H17NO3/c1-4-9(5-2)6-7-10(13)12-8-11(14)15-3/h4,6-7H,5,8H2,1-3H3,(H,12,13)/b7-6+,9-4+
InChIKeyNRPBCVCQXAHSJK-PIAAQLDDSA-N
MW211.26 g/mol
LogP1.19
Rot. Bonds5

About methyl 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetate

methyl 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetate (PubChem CID 14329793) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetate
PubChem CID14329793
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetate
SMILESC/C=C(/C=C/C(=O)NCC(=O)OC)CC
InChIInChI=1S/C11H17NO3/c1-4-9(5-2)6-7-10(13)12-8-11(14)15-3/h4,6-7H,5,8H2,1-3H3,(H,12,13)/b7-6+,9-4+
InChIKeyNRPBCVCQXAHSJK-PIAAQLDDSA-N
XLogP1.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetate (CID 14329793) is methyl 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetate is C/C=C(/C=C/C(=O)NCC(=O)OC)CC.
What is the InChIKey of methyl 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetate?
The InChIKey is NRPBCVCQXAHSJK-PIAAQLDDSA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-9(5-2)6-7-10(13)12-8-11(14)15-3/h4,6-7H,5,8H2,1-3H3,(H,12,13)/b7-6+,9-4+.
What are the key properties of methyl 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetate?
methyl 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetate has a molecular weight of 211.26 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]acetate is sourced from PubChem (CID 14329793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).