1-[3-(4-acetylcyclohexyl)propyl]pyrrole-2,5-dione

C15H21NO3 — CID 118317214

IUPAC1-[3-(4-acetylcyclohexyl)propyl]pyrrole-2,5-dione
SMILESCC(=O)C1CCC(CCCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C15H21NO3/c1-11(17)13-6-4-12(5-7-13)3-2-10-16-14(18)8-9-15(16)19/h8-9,12-13H,2-7,10H2,1H3
InChIKeyCCOSWIWOKXGHLY-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.09
Rot. Bonds5

About 1-[3-(4-acetylcyclohexyl)propyl]pyrrole-2,5-dione

1-[3-(4-acetylcyclohexyl)propyl]pyrrole-2,5-dione (PubChem CID 118317214) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[3-(4-acetylcyclohexyl)propyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(4-acetylcyclohexyl)propyl]pyrrole-2,5-dione
PubChem CID118317214
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-[3-(4-acetylcyclohexyl)propyl]pyrrole-2,5-dione
SMILESCC(=O)C1CCC(CCCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C15H21NO3/c1-11(17)13-6-4-12(5-7-13)3-2-10-16-14(18)8-9-15(16)19/h8-9,12-13H,2-7,10H2,1H3
InChIKeyCCOSWIWOKXGHLY-UHFFFAOYSA-N
XLogP2.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetylcyclohexyl)propyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-(4-acetylcyclohexyl)propyl]pyrrole-2,5-dione (CID 118317214) is 1-[3-(4-acetylcyclohexyl)propyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(4-acetylcyclohexyl)propyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-(4-acetylcyclohexyl)propyl]pyrrole-2,5-dione is CC(=O)C1CCC(CCCN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-[3-(4-acetylcyclohexyl)propyl]pyrrole-2,5-dione?
The InChIKey is CCOSWIWOKXGHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(17)13-6-4-12(5-7-13)3-2-10-16-14(18)8-9-15(16)19/h8-9,12-13H,2-7,10H2,1H3.
What are the key properties of 1-[3-(4-acetylcyclohexyl)propyl]pyrrole-2,5-dione?
1-[3-(4-acetylcyclohexyl)propyl]pyrrole-2,5-dione has a molecular weight of 263.34 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-acetylcyclohexyl)propyl]pyrrole-2,5-dione is sourced from PubChem (CID 118317214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).