1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] butanedioate

C13H21NO5 — CID 88563967

IUPAC1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] butanedioate
SMILESC=C(C)C(=O)NCCCCOC(=O)CCC(=O)OC
InChIInChI=1S/C13H21NO5/c1-10(2)13(17)14-8-4-5-9-19-12(16)7-6-11(15)18-3/h1,4-9H2,2-3H3,(H,14,17)
InChIKeyWARDTDHFHFWRAA-UHFFFAOYSA-N
MW271.31 g/mol
LogP0.96
Rot. Bonds9

About 1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] butanedioate

1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] butanedioate (PubChem CID 88563967) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] butanedioate
PubChem CID88563967
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] butanedioate
SMILESC=C(C)C(=O)NCCCCOC(=O)CCC(=O)OC
InChIInChI=1S/C13H21NO5/c1-10(2)13(17)14-8-4-5-9-19-12(16)7-6-11(15)18-3/h1,4-9H2,2-3H3,(H,14,17)
InChIKeyWARDTDHFHFWRAA-UHFFFAOYSA-N
XLogP0.96
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.96
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] butanedioate?
The IUPAC name of 1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] butanedioate (CID 88563967) is 1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] butanedioate?
The canonical SMILES for 1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] butanedioate is C=C(C)C(=O)NCCCCOC(=O)CCC(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] butanedioate?
The InChIKey is WARDTDHFHFWRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-10(2)13(17)14-8-4-5-9-19-12(16)7-6-11(15)18-3/h1,4-9H2,2-3H3,(H,14,17).
What are the key properties of 1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] butanedioate?
1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] butanedioate has a molecular weight of 271.31 g/mol, XLogP of 0.96, 9 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] butanedioate is sourced from PubChem (CID 88563967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).