bis[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate

C25H44N2O10 — CID 57497949

IUPACbis[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate
SMILESCCOCCN(CCOCC)C(=O)COC(=O)/C=C(\C)C(=O)OCC(=O)N(CCOCC)CCOCC
InChIInChI=1S/C25H44N2O10/c1-6-32-14-10-26(11-15-33-7-2)22(28)19-36-24(30)18-21(5)25(31)37-20-23(29)27(12-16-34-8-3)13-17-35-9-4/h18H,6-17,19-20H2,1-5H3/b21-18+
InChIKeyKCAISFKWTZPRLO-DYTRJAOYSA-N
MW532.63 g/mol
LogP0.82
Rot. Bonds22

About bis[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate

bis[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate (PubChem CID 57497949) has the molecular formula C25H44N2O10 and a molecular weight of 532.63 g/mol. Its IUPAC name is bis[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate.

Molecular Properties

Compound Namebis[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate
PubChem CID57497949
Molecular FormulaC25H44N2O10
Molecular Weight532.63 g/mol
Exact Mass532.30
IUPAC Namebis[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate
SMILESCCOCCN(CCOCC)C(=O)COC(=O)/C=C(\C)C(=O)OCC(=O)N(CCOCC)CCOCC
InChIInChI=1S/C25H44N2O10/c1-6-32-14-10-26(11-15-33-7-2)22(28)19-36-24(30)18-21(5)25(31)37-20-23(29)27(12-16-34-8-3)13-17-35-9-4/h18H,6-17,19-20H2,1-5H3/b21-18+
InChIKeyKCAISFKWTZPRLO-DYTRJAOYSA-N
XLogP0.82
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Related Compounds

bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate
CID 139903679
1,1,3,3-tetrakis(2-ethoxyethyl)urea
CID 54341985
bis[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] (E)-2-methylbut-2-enedioate
CID 155284903
4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
CID 139903712
1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate
CID 139903653
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
2-ethoxy-N,N-bis(2-methoxyethyl)acetamide
CID 60636441
4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 72529781
bis(2-chloroethyl) (E)-2-methylbut-2-enedioate
CID 87337015
3-amino-N,N-bis(2-ethoxyethyl)pentanamide
CID 82966276
1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226
4-amino-N,N-bis(2-ethoxyethyl)-3-methylbutanamide
CID 82964992

Frequently Asked Questions

What is the IUPAC name of bis[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate?
The IUPAC name of bis[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate (CID 57497949) is bis[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate.
What is the SMILES notation for bis[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate?
The canonical SMILES for bis[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate is CCOCCN(CCOCC)C(=O)COC(=O)/C=C(\C)C(=O)OCC(=O)N(CCOCC)CCOCC.
What is the InChIKey of bis[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate?
The InChIKey is KCAISFKWTZPRLO-DYTRJAOYSA-N. The full InChI is InChI=1S/C25H44N2O10/c1-6-32-14-10-26(11-15-33-7-2)22(28)19-36-24(30)18-21(5)25(31)37-20-23(29)27(12-16-34-8-3)13-17-35-9-4/h18H,6-17,19-20H2,1-5H3/b21-18+.
What are the key properties of bis[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate?
bis[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate has a molecular weight of 532.63 g/mol, XLogP of 0.82, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate is sourced from PubChem (CID 57497949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).