diethyl 2,3-bis(3-aminopropyl)but-2-enedioate

C14H26N2O4 — CID 173178622

IUPACdiethyl 2,3-bis(3-aminopropyl)but-2-enedioate
SMILESCCOC(=O)C(CCCN)=C(CCCN)C(=O)OCC
InChIInChI=1S/C14H26N2O4/c1-3-19-13(17)11(7-5-9-15)12(8-6-10-16)14(18)20-4-2/h3-10,15-16H2,1-2H3
InChIKeyQKOVLUJYCFHNKL-UHFFFAOYSA-N
MW286.37 g/mol
LogP0.89
Rot. Bonds10

About diethyl 2,3-bis(3-aminopropyl)but-2-enedioate

diethyl 2,3-bis(3-aminopropyl)but-2-enedioate (PubChem CID 173178622) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is diethyl 2,3-bis(3-aminopropyl)but-2-enedioate.

Molecular Properties

Compound Namediethyl 2,3-bis(3-aminopropyl)but-2-enedioate
PubChem CID173178622
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Namediethyl 2,3-bis(3-aminopropyl)but-2-enedioate
SMILESCCOC(=O)C(CCCN)=C(CCCN)C(=O)OCC
InChIInChI=1S/C14H26N2O4/c1-3-19-13(17)11(7-5-9-15)12(8-6-10-16)14(18)20-4-2/h3-10,15-16H2,1-2H3
InChIKeyQKOVLUJYCFHNKL-UHFFFAOYSA-N
XLogP0.89
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (Z)-2,3-dibutylbut-2-enedioate;stannane
CID 173106859
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
ethyl 4-aminobutanoate;hydrochloride
CID 12649661
ethyl 2-propan-2-ylidenehexanoate
CID 12572598
diethyl 2-ethyl-3-propylbut-2-enedioate
CID 123725438
3-ethoxycarbonyl-2-ethylnon-2-enoic acid
CID 154262038
diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate
CID 123724979
diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
diethyl 2-butyl-3-propan-2-ylbut-2-enedioate
CID 123974904
ethyl (Z)-3-(2-aminoethoxy)-2-ethylhept-2-enoate
CID 163584243
ethyl 5-amino-3-ethyl-2-(2-hydroxyethyl)pent-2-enoate
CID 57041627
CID 159370772
CID 159370772

Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-bis(3-aminopropyl)but-2-enedioate?
The IUPAC name of diethyl 2,3-bis(3-aminopropyl)but-2-enedioate (CID 173178622) is diethyl 2,3-bis(3-aminopropyl)but-2-enedioate.
What is the SMILES notation for diethyl 2,3-bis(3-aminopropyl)but-2-enedioate?
The canonical SMILES for diethyl 2,3-bis(3-aminopropyl)but-2-enedioate is CCOC(=O)C(CCCN)=C(CCCN)C(=O)OCC.
What is the InChIKey of diethyl 2,3-bis(3-aminopropyl)but-2-enedioate?
The InChIKey is QKOVLUJYCFHNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-3-19-13(17)11(7-5-9-15)12(8-6-10-16)14(18)20-4-2/h3-10,15-16H2,1-2H3.
What are the key properties of diethyl 2,3-bis(3-aminopropyl)but-2-enedioate?
diethyl 2,3-bis(3-aminopropyl)but-2-enedioate has a molecular weight of 286.37 g/mol, XLogP of 0.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-bis(3-aminopropyl)but-2-enedioate is sourced from PubChem (CID 173178622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).