3-[[(E)-2-methylbut-2-enoyl]amino]propyl (E)-2-methylbut-2-enoate

C13H21NO3 — CID 91698164

IUPAC3-[[(E)-2-methylbut-2-enoyl]amino]propyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)NCCCOC(=O)/C(C)=C/C
InChIInChI=1S/C13H21NO3/c1-5-10(3)12(15)14-8-7-9-17-13(16)11(4)6-2/h5-6H,7-9H2,1-4H3,(H,14,15)/b10-5+,11-6+
InChIKeySVVFURUTCNYAPB-YOYBCKCWSA-N
MW239.31 g/mol
LogP1.97
Rot. Bonds6

About 3-[[(E)-2-methylbut-2-enoyl]amino]propyl (E)-2-methylbut-2-enoate

3-[[(E)-2-methylbut-2-enoyl]amino]propyl (E)-2-methylbut-2-enoate (PubChem CID 91698164) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-[[(E)-2-methylbut-2-enoyl]amino]propyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name3-[[(E)-2-methylbut-2-enoyl]amino]propyl (E)-2-methylbut-2-enoate
PubChem CID91698164
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-[[(E)-2-methylbut-2-enoyl]amino]propyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)NCCCOC(=O)/C(C)=C/C
InChIInChI=1S/C13H21NO3/c1-5-10(3)12(15)14-8-7-9-17-13(16)11(4)6-2/h5-6H,7-9H2,1-4H3,(H,14,15)/b10-5+,11-6+
InChIKeySVVFURUTCNYAPB-YOYBCKCWSA-N
XLogP1.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-methylbut-2-enoyl]amino]propyl (E)-2-methylbut-2-enoate?
The IUPAC name of 3-[[(E)-2-methylbut-2-enoyl]amino]propyl (E)-2-methylbut-2-enoate (CID 91698164) is 3-[[(E)-2-methylbut-2-enoyl]amino]propyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for 3-[[(E)-2-methylbut-2-enoyl]amino]propyl (E)-2-methylbut-2-enoate?
The canonical SMILES for 3-[[(E)-2-methylbut-2-enoyl]amino]propyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)NCCCOC(=O)/C(C)=C/C.
What is the InChIKey of 3-[[(E)-2-methylbut-2-enoyl]amino]propyl (E)-2-methylbut-2-enoate?
The InChIKey is SVVFURUTCNYAPB-YOYBCKCWSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-10(3)12(15)14-8-7-9-17-13(16)11(4)6-2/h5-6H,7-9H2,1-4H3,(H,14,15)/b10-5+,11-6+.
What are the key properties of 3-[[(E)-2-methylbut-2-enoyl]amino]propyl (E)-2-methylbut-2-enoate?
3-[[(E)-2-methylbut-2-enoyl]amino]propyl (E)-2-methylbut-2-enoate has a molecular weight of 239.31 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-methylbut-2-enoyl]amino]propyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 91698164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).