4-[[(E)-2-methylbut-2-enoyl]amino]butyl (E)-2-methylbut-2-enoate

C14H23NO3 — CID 91698169

IUPAC4-[[(E)-2-methylbut-2-enoyl]amino]butyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)NCCCCOC(=O)/C(C)=C/C
InChIInChI=1S/C14H23NO3/c1-5-11(3)13(16)15-9-7-8-10-18-14(17)12(4)6-2/h5-6H,7-10H2,1-4H3,(H,15,16)/b11-5+,12-6+
InChIKeyOMMYLLDWKUNBAJ-YDWXAUTNSA-N
MW253.34 g/mol
LogP2.36
Rot. Bonds7

About 4-[[(E)-2-methylbut-2-enoyl]amino]butyl (E)-2-methylbut-2-enoate

4-[[(E)-2-methylbut-2-enoyl]amino]butyl (E)-2-methylbut-2-enoate (PubChem CID 91698169) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 4-[[(E)-2-methylbut-2-enoyl]amino]butyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name4-[[(E)-2-methylbut-2-enoyl]amino]butyl (E)-2-methylbut-2-enoate
PubChem CID91698169
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name4-[[(E)-2-methylbut-2-enoyl]amino]butyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)NCCCCOC(=O)/C(C)=C/C
InChIInChI=1S/C14H23NO3/c1-5-11(3)13(16)15-9-7-8-10-18-14(17)12(4)6-2/h5-6H,7-10H2,1-4H3,(H,15,16)/b11-5+,12-6+
InChIKeyOMMYLLDWKUNBAJ-YDWXAUTNSA-N
XLogP2.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.36
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 4-[[(E)-2-methylbut-2-enoyl]amino]butyl (E)-2-methylbut-2-enoate?
The IUPAC name of 4-[[(E)-2-methylbut-2-enoyl]amino]butyl (E)-2-methylbut-2-enoate (CID 91698169) is 4-[[(E)-2-methylbut-2-enoyl]amino]butyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for 4-[[(E)-2-methylbut-2-enoyl]amino]butyl (E)-2-methylbut-2-enoate?
The canonical SMILES for 4-[[(E)-2-methylbut-2-enoyl]amino]butyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)NCCCCOC(=O)/C(C)=C/C.
What is the InChIKey of 4-[[(E)-2-methylbut-2-enoyl]amino]butyl (E)-2-methylbut-2-enoate?
The InChIKey is OMMYLLDWKUNBAJ-YDWXAUTNSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-11(3)13(16)15-9-7-8-10-18-14(17)12(4)6-2/h5-6H,7-10H2,1-4H3,(H,15,16)/b11-5+,12-6+.
What are the key properties of 4-[[(E)-2-methylbut-2-enoyl]amino]butyl (E)-2-methylbut-2-enoate?
4-[[(E)-2-methylbut-2-enoyl]amino]butyl (E)-2-methylbut-2-enoate has a molecular weight of 253.34 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-methylbut-2-enoyl]amino]butyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 91698169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).