4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide)

C17H21NO15S2 — CID 160597198

IUPAC4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide)
SMILESO=C(O)/C=C\C(=O)CCCCC(=O)O.O=C(O)CCCN1C(=O)C=CC1=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C9H12O5.C8H9NO4.2O3S/c10-7(5-6-9(13)14)3-1-2-4-8(11)12;10-6-3-4-7(11)9(6)5-1-2-8(12)13;2*1-4(2)3/h5-6H,1-4H2,(H,11,12)(H,13,14);3-4H,1-2,5H2,(H,12,13);;/b6-5-;;;
InChIKeyRDUCDMGHEJBIGS-WTUPQPTJSA-N
MW543.48 g/mol
LogP-1.39
Rot. Bonds11

About 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide)

4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide) (PubChem CID 160597198) has the molecular formula C17H21NO15S2 and a molecular weight of 543.48 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide).

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide)
PubChem CID160597198
Molecular FormulaC17H21NO15S2
Molecular Weight543.48 g/mol
Exact Mass543.04
IUPAC Name4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide)
SMILESO=C(O)/C=C\C(=O)CCCCC(=O)O.O=C(O)CCCN1C(=O)C=CC1=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C9H12O5.C8H9NO4.2O3S/c10-7(5-6-9(13)14)3-1-2-4-8(11)12;10-6-3-4-7(11)9(6)5-1-2-8(12)13;2*1-4(2)3/h5-6H,1-4H2,(H,11,12)(H,13,14);3-4H,1-2,5H2,(H,12,13);;/b6-5-;;;
InChIKeyRDUCDMGHEJBIGS-WTUPQPTJSA-N
XLogP-1.39
TPSA268.77 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.48
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;pyrrolidine-2,5-dione
CID 155715117
(Z)-but-2-enedioic acid;hexanedioic acid
CID 87949231
5-(2,5-dioxopyrrol-1-yl)pentanehydrazide;hydrochloride
CID 91667264
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid
CID 121412813
6-(2,5-dioxopyrrol-1-yl)-N'-methylhexanehydrazide;molecular hydrogen
CID 169205494
butanedioic acid;bis(but-2-enedioic acid);hexanedioic acid
CID 172744714
10-(2,5-dioxopyrrol-1-yl)decanamide
CID 134211555
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725
5-(2,5-dioxopyrrol-1-yl)-N-ethylpentanamide;ethane
CID 145076729

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide)?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide) (CID 160597198) is 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide).
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide)?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide) is O=C(O)/C=C\C(=O)CCCCC(=O)O.O=C(O)CCCN1C(=O)C=CC1=O.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide)?
The InChIKey is RDUCDMGHEJBIGS-WTUPQPTJSA-N. The full InChI is InChI=1S/C9H12O5.C8H9NO4.2O3S/c10-7(5-6-9(13)14)3-1-2-4-8(11)12;10-6-3-4-7(11)9(6)5-1-2-8(12)13;2*1-4(2)3/h5-6H,1-4H2,(H,11,12)(H,13,14);3-4H,1-2,5H2,(H,12,13);;/b6-5-;;;.
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide)?
4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide) has a molecular weight of 543.48 g/mol, XLogP of -1.39, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide) is sourced from PubChem (CID 160597198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).