3-methyl-1-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]heptyl]pyrrole-2,5-dione

C18H24N2O4 — CID 135308237

IUPAC3-methyl-1-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]heptyl]pyrrole-2,5-dione
SMILESCCCC(CCCN1C(=O)C=C(C)C1=O)CN1C(=O)C=C(C)C1=O
InChIInChI=1S/C18H24N2O4/c1-4-6-14(11-20-16(22)10-13(3)18(20)24)7-5-8-19-15(21)9-12(2)17(19)23/h9-10,14H,4-8,11H2,1-3H3
InChIKeyLHMBVALVCVQBAN-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.81
Rot. Bonds8

About 3-methyl-1-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]heptyl]pyrrole-2,5-dione

3-methyl-1-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]heptyl]pyrrole-2,5-dione (PubChem CID 135308237) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-methyl-1-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]heptyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]heptyl]pyrrole-2,5-dione
PubChem CID135308237
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name3-methyl-1-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]heptyl]pyrrole-2,5-dione
SMILESCCCC(CCCN1C(=O)C=C(C)C1=O)CN1C(=O)C=C(C)C1=O
InChIInChI=1S/C18H24N2O4/c1-4-6-14(11-20-16(22)10-13(3)18(20)24)7-5-8-19-15(21)9-12(2)17(19)23/h9-10,14H,4-8,11H2,1-3H3
InChIKeyLHMBVALVCVQBAN-UHFFFAOYSA-N
XLogP1.81
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]heptyl]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]heptyl]pyrrole-2,5-dione (CID 135308237) is 3-methyl-1-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]heptyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]heptyl]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]heptyl]pyrrole-2,5-dione is CCCC(CCCN1C(=O)C=C(C)C1=O)CN1C(=O)C=C(C)C1=O.
What is the InChIKey of 3-methyl-1-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]heptyl]pyrrole-2,5-dione?
The InChIKey is LHMBVALVCVQBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-4-6-14(11-20-16(22)10-13(3)18(20)24)7-5-8-19-15(21)9-12(2)17(19)23/h9-10,14H,4-8,11H2,1-3H3.
What are the key properties of 3-methyl-1-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]heptyl]pyrrole-2,5-dione?
3-methyl-1-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]heptyl]pyrrole-2,5-dione has a molecular weight of 332.40 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]heptyl]pyrrole-2,5-dione is sourced from PubChem (CID 135308237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).