(Z)-but-2-enedioic acid;propylamino but-2-enoate

C11H17NO6 — CID 175709555

IUPAC(Z)-but-2-enedioic acid;propylamino but-2-enoate
SMILESCC=CC(=O)ONCCC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C7H13NO2.C4H4O4/c1-3-5-7(9)10-8-6-4-2;5-3(6)1-2-4(7)8/h3,5,8H,4,6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyHADNZEVTDXDSIW-BTJKTKAUSA-N
MW259.26 g/mol
LogP0.73
Rot. Bonds6

About (Z)-but-2-enedioic acid;propylamino but-2-enoate

(Z)-but-2-enedioic acid;propylamino but-2-enoate (PubChem CID 175709555) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;propylamino but-2-enoate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;propylamino but-2-enoate
PubChem CID175709555
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name(Z)-but-2-enedioic acid;propylamino but-2-enoate
SMILESCC=CC(=O)ONCCC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C7H13NO2.C4H4O4/c1-3-5-7(9)10-8-6-4-2;5-3(6)1-2-4(7)8/h3,5,8H,4,6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyHADNZEVTDXDSIW-BTJKTKAUSA-N
XLogP0.73
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;propylamino but-2-enoate?
The IUPAC name of (Z)-but-2-enedioic acid;propylamino but-2-enoate (CID 175709555) is (Z)-but-2-enedioic acid;propylamino but-2-enoate.
What is the SMILES notation for (Z)-but-2-enedioic acid;propylamino but-2-enoate?
The canonical SMILES for (Z)-but-2-enedioic acid;propylamino but-2-enoate is CC=CC(=O)ONCCC.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;propylamino but-2-enoate?
The InChIKey is HADNZEVTDXDSIW-BTJKTKAUSA-N. The full InChI is InChI=1S/C7H13NO2.C4H4O4/c1-3-5-7(9)10-8-6-4-2;5-3(6)1-2-4(7)8/h3,5,8H,4,6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;propylamino but-2-enoate?
(Z)-but-2-enedioic acid;propylamino but-2-enoate has a molecular weight of 259.26 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;propylamino but-2-enoate is sourced from PubChem (CID 175709555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).