butanedial;1-[6-(dimethylaminooxy)-7-oxohept-6-enyl]pyrrole-2,5-dione

C17H24N2O6 — CID 142369756

IUPACbutanedial;1-[6-(dimethylaminooxy)-7-oxohept-6-enyl]pyrrole-2,5-dione
SMILESCN(C)OC(=C=O)CCCCCN1C(=O)C=CC1=O.O=CCCC=O
InChIInChI=1S/C13H18N2O4.C4H6O2/c1-14(2)19-11(10-16)6-4-3-5-9-15-12(17)7-8-13(15)18;5-3-1-2-4-6/h7-8H,3-6,9H2,1-2H3;3-4H,1-2H2
InChIKeyBKCREOZFSYXRII-UHFFFAOYSA-N
MW352.39 g/mol
LogP0.84
Rot. Bonds11

About butanedial;1-[6-(dimethylaminooxy)-7-oxohept-6-enyl]pyrrole-2,5-dione

butanedial;1-[6-(dimethylaminooxy)-7-oxohept-6-enyl]pyrrole-2,5-dione (PubChem CID 142369756) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is butanedial;1-[6-(dimethylaminooxy)-7-oxohept-6-enyl]pyrrole-2,5-dione.

Molecular Properties

Compound Namebutanedial;1-[6-(dimethylaminooxy)-7-oxohept-6-enyl]pyrrole-2,5-dione
PubChem CID142369756
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Namebutanedial;1-[6-(dimethylaminooxy)-7-oxohept-6-enyl]pyrrole-2,5-dione
SMILESCN(C)OC(=C=O)CCCCCN1C(=O)C=CC1=O.O=CCCC=O
InChIInChI=1S/C13H18N2O4.C4H6O2/c1-14(2)19-11(10-16)6-4-3-5-9-15-12(17)7-8-13(15)18;5-3-1-2-4-6/h7-8H,3-6,9H2,1-2H3;3-4H,1-2H2
InChIKeyBKCREOZFSYXRII-UHFFFAOYSA-N
XLogP0.84
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', '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 butanedial;1-[6-(dimethylaminooxy)-7-oxohept-6-enyl]pyrrole-2,5-dione?
The IUPAC name of butanedial;1-[6-(dimethylaminooxy)-7-oxohept-6-enyl]pyrrole-2,5-dione (CID 142369756) is butanedial;1-[6-(dimethylaminooxy)-7-oxohept-6-enyl]pyrrole-2,5-dione.
What is the SMILES notation for butanedial;1-[6-(dimethylaminooxy)-7-oxohept-6-enyl]pyrrole-2,5-dione?
The canonical SMILES for butanedial;1-[6-(dimethylaminooxy)-7-oxohept-6-enyl]pyrrole-2,5-dione is CN(C)OC(=C=O)CCCCCN1C(=O)C=CC1=O.O=CCCC=O.
What is the InChIKey of butanedial;1-[6-(dimethylaminooxy)-7-oxohept-6-enyl]pyrrole-2,5-dione?
The InChIKey is BKCREOZFSYXRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4.C4H6O2/c1-14(2)19-11(10-16)6-4-3-5-9-15-12(17)7-8-13(15)18;5-3-1-2-4-6/h7-8H,3-6,9H2,1-2H3;3-4H,1-2H2.
What are the key properties of butanedial;1-[6-(dimethylaminooxy)-7-oxohept-6-enyl]pyrrole-2,5-dione?
butanedial;1-[6-(dimethylaminooxy)-7-oxohept-6-enyl]pyrrole-2,5-dione has a molecular weight of 352.39 g/mol, XLogP of 0.84, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanedial;1-[6-(dimethylaminooxy)-7-oxohept-6-enyl]pyrrole-2,5-dione is sourced from PubChem (CID 142369756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).