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

C11H17NO6 — CID 175709551

IUPAC(E)-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-WLHGVMLRSA-N
MW259.26 g/mol
LogP0.73
Rot. Bonds6

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

(E)-but-2-enedioic acid;propylamino but-2-enoate (PubChem CID 175709551) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;propylamino but-2-enoate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;propylamino but-2-enoate
PubChem CID175709551
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name(E)-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-WLHGVMLRSA-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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Related Compounds

bis(hexylamino) (Z)-but-2-enedioate
CID 174812524
(Z)-4-oxo-4-[2-[2-(2-propoxyethoxy)ethyl]hydrazinyl]oxybut-2-enoic acid
CID 122650241
but-2-enoic acid;tetracosane
CID 159276528
bis(ethylamino) (E)-but-2-enedioate
CID 174375026
(Z)-but-2-enedioic acid;N-methoxybut-2-enamide
CID 175709522
(E)-but-2-enoic acid
CID 637090
but-2-enamide;but-2-enedioic acid
CID 159670404
formamido but-2-enoate
CID 141290762
4-oxohepta-2,5-dienoic acid
CID 54093333
(Z)-4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]oxy-4-oxobut-2-enoic acid
CID 118402520
but-2-enoic acid;pentan-3-one
CID 173308572
(Z)-but-2-enoic acid;yttrium
CID 58782397

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;propylamino but-2-enoate?
The IUPAC name of (E)-but-2-enedioic acid;propylamino but-2-enoate (CID 175709551) is (E)-but-2-enedioic acid;propylamino but-2-enoate.
What is the SMILES notation for (E)-but-2-enedioic acid;propylamino but-2-enoate?
The canonical SMILES for (E)-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 (E)-but-2-enedioic acid;propylamino but-2-enoate?
The InChIKey is HADNZEVTDXDSIW-WLHGVMLRSA-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 (E)-but-2-enedioic acid;propylamino but-2-enoate?
(E)-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 (E)-but-2-enedioic acid;propylamino but-2-enoate is sourced from PubChem (CID 175709551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).