1-O-ethyl 4-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate

C13H19NO5 — CID 145264557

IUPAC1-O-ethyl 4-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate
SMILESC=CC(=O)NCCCCOC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C13H19NO5/c1-3-11(15)14-9-5-6-10-19-13(17)8-7-12(16)18-4-2/h3,7-8H,1,4-6,9-10H2,2H3,(H,14,15)/b8-7+
InChIKeyADEOKQWITUZJGM-BQYQJAHWSA-N
MW269.30 g/mol
LogP0.73
Rot. Bonds9

About 1-O-ethyl 4-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate

1-O-ethyl 4-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate (PubChem CID 145264557) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate
PubChem CID145264557
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name1-O-ethyl 4-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate
SMILESC=CC(=O)NCCCCOC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C13H19NO5/c1-3-11(15)14-9-5-6-10-19-13(17)8-7-12(16)18-4-2/h3,7-8H,1,4-6,9-10H2,2H3,(H,14,15)/b8-7+
InChIKeyADEOKQWITUZJGM-BQYQJAHWSA-N
XLogP0.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

5-(ethoxycarbonylamino)pentyl prop-2-enoate
CID 118485730
ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 139670344
6-(prop-2-enoylamino)hexyl 2-methylpropanoate
CID 59532953
propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate
CID 11793380
butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 139670311
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate
CID 54364251
diethyl 4-(prop-2-enoylamino)butyl phosphate
CID 151131859
3-(prop-2-enoylamino)propyl 2-methylpropanoate
CID 147188833
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
hexyl 4-(prop-2-enoylamino)butanoate
CID 170269478
4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene
CID 130446765

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate (CID 145264557) is 1-O-ethyl 4-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate is C=CC(=O)NCCCCOC(=O)/C=C/C(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate?
The InChIKey is ADEOKQWITUZJGM-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H19NO5/c1-3-11(15)14-9-5-6-10-19-13(17)8-7-12(16)18-4-2/h3,7-8H,1,4-6,9-10H2,2H3,(H,14,15)/b8-7+.
What are the key properties of 1-O-ethyl 4-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate has a molecular weight of 269.30 g/mol, XLogP of 0.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate is sourced from PubChem (CID 145264557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).