1-[6-(2,5-dioxopyrrol-1-yl)-5,6-dimethylheptyl]pyrrole-2,5-dione

C17H22N2O4 — CID 19750998

IUPAC1-[6-(2,5-dioxopyrrol-1-yl)-5,6-dimethylheptyl]pyrrole-2,5-dione
SMILESCC(CCCCN1C(=O)C=CC1=O)C(C)(C)N1C(=O)C=CC1=O
InChIInChI=1S/C17H22N2O4/c1-12(17(2,3)19-15(22)9-10-16(19)23)6-4-5-11-18-13(20)7-8-14(18)21/h7-10,12H,4-6,11H2,1-3H3
InChIKeyZTOLWEKWKHQZSK-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.42
Rot. Bonds7

About 1-[6-(2,5-dioxopyrrol-1-yl)-5,6-dimethylheptyl]pyrrole-2,5-dione

1-[6-(2,5-dioxopyrrol-1-yl)-5,6-dimethylheptyl]pyrrole-2,5-dione (PubChem CID 19750998) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[6-(2,5-dioxopyrrol-1-yl)-5,6-dimethylheptyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-(2,5-dioxopyrrol-1-yl)-5,6-dimethylheptyl]pyrrole-2,5-dione
PubChem CID19750998
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-[6-(2,5-dioxopyrrol-1-yl)-5,6-dimethylheptyl]pyrrole-2,5-dione
SMILESCC(CCCCN1C(=O)C=CC1=O)C(C)(C)N1C(=O)C=CC1=O
InChIInChI=1S/C17H22N2O4/c1-12(17(2,3)19-15(22)9-10-16(19)23)6-4-5-11-18-13(20)7-8-14(18)21/h7-10,12H,4-6,11H2,1-3H3
InChIKeyZTOLWEKWKHQZSK-UHFFFAOYSA-N
XLogP1.42
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,5-dioxopyrrol-1-yl)-5,6-dimethylheptyl]pyrrole-2,5-dione?
The IUPAC name of 1-[6-(2,5-dioxopyrrol-1-yl)-5,6-dimethylheptyl]pyrrole-2,5-dione (CID 19750998) is 1-[6-(2,5-dioxopyrrol-1-yl)-5,6-dimethylheptyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[6-(2,5-dioxopyrrol-1-yl)-5,6-dimethylheptyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[6-(2,5-dioxopyrrol-1-yl)-5,6-dimethylheptyl]pyrrole-2,5-dione is CC(CCCCN1C(=O)C=CC1=O)C(C)(C)N1C(=O)C=CC1=O.
What is the InChIKey of 1-[6-(2,5-dioxopyrrol-1-yl)-5,6-dimethylheptyl]pyrrole-2,5-dione?
The InChIKey is ZTOLWEKWKHQZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-12(17(2,3)19-15(22)9-10-16(19)23)6-4-5-11-18-13(20)7-8-14(18)21/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of 1-[6-(2,5-dioxopyrrol-1-yl)-5,6-dimethylheptyl]pyrrole-2,5-dione?
1-[6-(2,5-dioxopyrrol-1-yl)-5,6-dimethylheptyl]pyrrole-2,5-dione has a molecular weight of 318.37 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,5-dioxopyrrol-1-yl)-5,6-dimethylheptyl]pyrrole-2,5-dione is sourced from PubChem (CID 19750998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).