1-hydroxypyrrolidine-2,5-dione;2-methylhept-4-ynoic acid

C12H17NO5 — CID 90026174

IUPAC1-hydroxypyrrolidine-2,5-dione;2-methylhept-4-ynoic acid
SMILESCCC#CCC(C)C(=O)O.O=C1CCC(=O)N1O
InChIInChI=1S/C8H12O2.C4H5NO3/c1-3-4-5-6-7(2)8(9)10;6-3-1-2-4(7)5(3)8/h7H,3,6H2,1-2H3,(H,9,10);8H,1-2H2
InChIKeyPBHSTEUBJVZASU-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.04
Rot. Bonds2

About 1-hydroxypyrrolidine-2,5-dione;2-methylhept-4-ynoic acid

1-hydroxypyrrolidine-2,5-dione;2-methylhept-4-ynoic acid (PubChem CID 90026174) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-hydroxypyrrolidine-2,5-dione;2-methylhept-4-ynoic acid.

Molecular Properties

Compound Name1-hydroxypyrrolidine-2,5-dione;2-methylhept-4-ynoic acid
PubChem CID90026174
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name1-hydroxypyrrolidine-2,5-dione;2-methylhept-4-ynoic acid
SMILESCCC#CCC(C)C(=O)O.O=C1CCC(=O)N1O
InChIInChI=1S/C8H12O2.C4H5NO3/c1-3-4-5-6-7(2)8(9)10;6-3-1-2-4(7)5(3)8/h7H,3,6H2,1-2H3,(H,9,10);8H,1-2H2
InChIKeyPBHSTEUBJVZASU-UHFFFAOYSA-N
XLogP1.04
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypyrrolidine-2,5-dione;2-methylhept-4-ynoic acid?
The IUPAC name of 1-hydroxypyrrolidine-2,5-dione;2-methylhept-4-ynoic acid (CID 90026174) is 1-hydroxypyrrolidine-2,5-dione;2-methylhept-4-ynoic acid.
What is the SMILES notation for 1-hydroxypyrrolidine-2,5-dione;2-methylhept-4-ynoic acid?
The canonical SMILES for 1-hydroxypyrrolidine-2,5-dione;2-methylhept-4-ynoic acid is CCC#CCC(C)C(=O)O.O=C1CCC(=O)N1O.
What is the InChIKey of 1-hydroxypyrrolidine-2,5-dione;2-methylhept-4-ynoic acid?
The InChIKey is PBHSTEUBJVZASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2.C4H5NO3/c1-3-4-5-6-7(2)8(9)10;6-3-1-2-4(7)5(3)8/h7H,3,6H2,1-2H3,(H,9,10);8H,1-2H2.
What are the key properties of 1-hydroxypyrrolidine-2,5-dione;2-methylhept-4-ynoic acid?
1-hydroxypyrrolidine-2,5-dione;2-methylhept-4-ynoic acid has a molecular weight of 255.27 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypyrrolidine-2,5-dione;2-methylhept-4-ynoic acid is sourced from PubChem (CID 90026174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).