1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] (E)-but-2-enedioate

C13H19NO5 — CID 88563956

IUPAC1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] (E)-but-2-enedioate
SMILESC=C(C)C(=O)NCCCCOC(=O)/C=C/C(=O)OC
InChIInChI=1S/C13H19NO5/c1-10(2)13(17)14-8-4-5-9-19-12(16)7-6-11(15)18-3/h6-7H,1,4-5,8-9H2,2-3H3,(H,14,17)/b7-6+
InChIKeyNWLFUPVCKCQBRI-VOTSOKGWSA-N
MW269.30 g/mol
LogP0.73
Rot. Bonds8

About 1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] (E)-but-2-enedioate

1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] (E)-but-2-enedioate (PubChem CID 88563956) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] (E)-but-2-enedioate
PubChem CID88563956
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] (E)-but-2-enedioate
SMILESC=C(C)C(=O)NCCCCOC(=O)/C=C/C(=O)OC
InChIInChI=1S/C13H19NO5/c1-10(2)13(17)14-8-4-5-9-19-12(16)7-6-11(15)18-3/h6-7H,1,4-5,8-9H2,2-3H3,(H,14,17)/b7-6+
InChIKeyNWLFUPVCKCQBRI-VOTSOKGWSA-N
XLogP0.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] (E)-but-2-enedioate (CID 88563956) is 1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] (E)-but-2-enedioate is C=C(C)C(=O)NCCCCOC(=O)/C=C/C(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] (E)-but-2-enedioate?
The InChIKey is NWLFUPVCKCQBRI-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H19NO5/c1-10(2)13(17)14-8-4-5-9-19-12(16)7-6-11(15)18-3/h6-7H,1,4-5,8-9H2,2-3H3,(H,14,17)/b7-6+.
What are the key properties of 1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] (E)-but-2-enedioate?
1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] (E)-but-2-enedioate has a molecular weight of 269.30 g/mol, XLogP of 0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] (E)-but-2-enedioate is sourced from PubChem (CID 88563956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).