(Z)-but-2-enedioic acid;N,N-diethylethanamine

C10H19NO4 — CID 6441509

IUPAC(Z)-but-2-enedioic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C6H15N.C4H4O4/c1-4-7(5-2)6-3;5-3(6)1-2-4(7)8/h4-6H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBGBNXIKULUCCOO-BTJKTKAUSA-N
MW217.27 g/mol
LogP1.06
Rot. Bonds5

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

(Z)-but-2-enedioic acid;N,N-diethylethanamine (PubChem CID 6441509) has the molecular formula C10H19NO4 and a molecular weight of 217.27 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N,N-diethylethanamine
PubChem CID6441509
Molecular FormulaC10H19NO4
Molecular Weight217.27 g/mol
Exact Mass217.13
IUPAC Name(Z)-but-2-enedioic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C6H15N.C4H4O4/c1-4-7(5-2)6-3;5-3(6)1-2-4(7)8/h4-6H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBGBNXIKULUCCOO-BTJKTKAUSA-N
XLogP1.06
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Crotonobetaine hydrochloride
CID 6444550
(2E)-4-(Dimethylamino)-2-butenoic acid hydrochloride
CID 45358758
3-Carboxyprop-2-enyl(trimethyl)azanium chloride
CID 201677
Tris(2-hydroxyethyl)ammonium hydrogen maleate
CID 6451725
Tetraethylammonium hydrogen maleate
CID 57346752
4-[Ethyl(methyl)amino]but-2-enoic acid hydrochloride
CID 118519847
3-carboxy-N,N,N-trimethylprop-2-en-1-aminium
CID 590
Prop-2-enoic acid--N,N-diethylethanamine (1/1)
CID 6453210
(2E)-4-(Dimethylamino)-2-butenoic acid
CID 14805664
N,N-Diethylmaleamic acid
CID 1678749
Triethylammonium fumarate (2:1)
CID 6441493
(Z)-3-Carboxy-N,N,N-trimethylprop-2-en-1-aminium chloride
CID 139025889

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N,N-diethylethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;N,N-diethylethanamine (CID 6441509) is (Z)-but-2-enedioic acid;N,N-diethylethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N,N-diethylethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;N,N-diethylethanamine is CCN(CC)CC.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N,N-diethylethanamine?
The InChIKey is BGBNXIKULUCCOO-BTJKTKAUSA-N. The full InChI is InChI=1S/C6H15N.C4H4O4/c1-4-7(5-2)6-3;5-3(6)1-2-4(7)8/h4-6H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N,N-diethylethanamine?
(Z)-but-2-enedioic acid;N,N-diethylethanamine has a molecular weight of 217.27 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N,N-diethylethanamine is sourced from PubChem (CID 6441509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).