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

C12H23NO4 — CID 140660345

IUPAC1-O-ethyl 4-O-[4-(ethylamino)butyl] butanedioate
SMILESCCNCCCCOC(=O)CCC(=O)OCC
InChIInChI=1S/C12H23NO4/c1-3-13-9-5-6-10-17-12(15)8-7-11(14)16-4-2/h13H,3-10H2,1-2H3
InChIKeyXLYCBQWIOYYNAQ-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.26
Rot. Bonds10

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

1-O-ethyl 4-O-[4-(ethylamino)butyl] butanedioate (PubChem CID 140660345) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[4-(ethylamino)butyl] butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[4-(ethylamino)butyl] butanedioate
PubChem CID140660345
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name1-O-ethyl 4-O-[4-(ethylamino)butyl] butanedioate
SMILESCCNCCCCOC(=O)CCC(=O)OCC
InChIInChI=1S/C12H23NO4/c1-3-13-9-5-6-10-17-12(15)8-7-11(14)16-4-2/h13H,3-10H2,1-2H3
InChIKeyXLYCBQWIOYYNAQ-UHFFFAOYSA-N
XLogP1.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.26
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-(ethylamino)butyl] butanedioate?
The IUPAC name of 1-O-ethyl 4-O-[4-(ethylamino)butyl] butanedioate (CID 140660345) is 1-O-ethyl 4-O-[4-(ethylamino)butyl] butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[4-(ethylamino)butyl] butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-[4-(ethylamino)butyl] butanedioate is CCNCCCCOC(=O)CCC(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-[4-(ethylamino)butyl] butanedioate?
The InChIKey is XLYCBQWIOYYNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-3-13-9-5-6-10-17-12(15)8-7-11(14)16-4-2/h13H,3-10H2,1-2H3.
What are the key properties of 1-O-ethyl 4-O-[4-(ethylamino)butyl] butanedioate?
1-O-ethyl 4-O-[4-(ethylamino)butyl] butanedioate has a molecular weight of 245.32 g/mol, XLogP of 1.26, 10 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-(ethylamino)butyl] butanedioate is sourced from PubChem (CID 140660345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).