(E)-but-2-enedioic acid;bis(N,N-diethylethanamine)

C16H34N2O4 — CID 6441493

IUPAC(E)-but-2-enedioic acid;bis(N,N-diethylethanamine)
SMILESCCN(CC)CC.CCN(CC)CC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C6H15N.C4H4O4/c2*1-4-7(5-2)6-3;5-3(6)1-2-4(7)8/h2*4-6H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyPNFDNSSZPUGEPI-WXXKFALUSA-N
MW318.46 g/mol
LogP2.41
Rot. Bonds8

About (E)-but-2-enedioic acid;bis(N,N-diethylethanamine)

(E)-but-2-enedioic acid;bis(N,N-diethylethanamine) (PubChem CID 6441493) has the molecular formula C16H34N2O4 and a molecular weight of 318.46 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(N,N-diethylethanamine).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(N,N-diethylethanamine)
PubChem CID6441493
Molecular FormulaC16H34N2O4
Molecular Weight318.46 g/mol
Exact Mass318.25
IUPAC Name(E)-but-2-enedioic acid;bis(N,N-diethylethanamine)
SMILESCCN(CC)CC.CCN(CC)CC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C6H15N.C4H4O4/c2*1-4-7(5-2)6-3;5-3(6)1-2-4(7)8/h2*4-6H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyPNFDNSSZPUGEPI-WXXKFALUSA-N
XLogP2.41
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(N,N-diethylethanamine)?
The IUPAC name of (E)-but-2-enedioic acid;bis(N,N-diethylethanamine) (CID 6441493) is (E)-but-2-enedioic acid;bis(N,N-diethylethanamine).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(N,N-diethylethanamine)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(N,N-diethylethanamine) is CCN(CC)CC.CCN(CC)CC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(N,N-diethylethanamine)?
The InChIKey is PNFDNSSZPUGEPI-WXXKFALUSA-N. The full InChI is InChI=1S/2C6H15N.C4H4O4/c2*1-4-7(5-2)6-3;5-3(6)1-2-4(7)8/h2*4-6H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(N,N-diethylethanamine)?
(E)-but-2-enedioic acid;bis(N,N-diethylethanamine) has a molecular weight of 318.46 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(N,N-diethylethanamine) is sourced from PubChem (CID 6441493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).