1-O-ethyl 4-O-[4-(methylamino)butyl] butanedioate

C11H21NO4 — CID 140660369

IUPAC1-O-ethyl 4-O-[4-(methylamino)butyl] butanedioate
SMILESCCOC(=O)CCC(=O)OCCCCNC
InChIInChI=1S/C11H21NO4/c1-3-15-10(13)6-7-11(14)16-9-5-4-8-12-2/h12H,3-9H2,1-2H3
InChIKeyAAMUBRUYFFIXBO-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.87
Rot. Bonds9

About 1-O-ethyl 4-O-[4-(methylamino)butyl] butanedioate

1-O-ethyl 4-O-[4-(methylamino)butyl] butanedioate (PubChem CID 140660369) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[4-(methylamino)butyl] butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[4-(methylamino)butyl] butanedioate
PubChem CID140660369
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name1-O-ethyl 4-O-[4-(methylamino)butyl] butanedioate
SMILESCCOC(=O)CCC(=O)OCCCCNC
InChIInChI=1S/C11H21NO4/c1-3-15-10(13)6-7-11(14)16-9-5-4-8-12-2/h12H,3-9H2,1-2H3
InChIKeyAAMUBRUYFFIXBO-UHFFFAOYSA-N
XLogP0.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[4-(methylamino)butyl] butanedioate?
The IUPAC name of 1-O-ethyl 4-O-[4-(methylamino)butyl] butanedioate (CID 140660369) is 1-O-ethyl 4-O-[4-(methylamino)butyl] butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[4-(methylamino)butyl] butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-[4-(methylamino)butyl] butanedioate is CCOC(=O)CCC(=O)OCCCCNC.
What is the InChIKey of 1-O-ethyl 4-O-[4-(methylamino)butyl] butanedioate?
The InChIKey is AAMUBRUYFFIXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-3-15-10(13)6-7-11(14)16-9-5-4-8-12-2/h12H,3-9H2,1-2H3.
What are the key properties of 1-O-ethyl 4-O-[4-(methylamino)butyl] butanedioate?
1-O-ethyl 4-O-[4-(methylamino)butyl] butanedioate has a molecular weight of 231.29 g/mol, XLogP of 0.87, 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-(methylamino)butyl] butanedioate is sourced from PubChem (CID 140660369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).