2-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)propyl]isoindole-1,3-dione

C19H21NO4 — CID 661406

IUPAC2-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)propyl]isoindole-1,3-dione
SMILESCC1(C)CC(=O)C(CCCN2C(=O)c3ccccc3C2=O)C(=O)C1
InChIInChI=1S/C19H21NO4/c1-19(2)10-15(21)14(16(22)11-19)8-5-9-20-17(23)12-6-3-4-7-13(12)18(20)24/h3-4,6-7,14H,5,8-11H2,1-2H3
InChIKeyGFFASBFADPHHMA-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.64
Rot. Bonds4

About 2-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)propyl]isoindole-1,3-dione

2-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)propyl]isoindole-1,3-dione (PubChem CID 661406) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)propyl]isoindole-1,3-dione
PubChem CID661406
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)propyl]isoindole-1,3-dione
SMILESCC1(C)CC(=O)C(CCCN2C(=O)c3ccccc3C2=O)C(=O)C1
InChIInChI=1S/C19H21NO4/c1-19(2)10-15(21)14(16(22)11-19)8-5-9-20-17(23)12-6-3-4-7-13(12)18(20)24/h3-4,6-7,14H,5,8-11H2,1-2H3
InChIKeyGFFASBFADPHHMA-UHFFFAOYSA-N
XLogP2.64
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)propyl]isoindole-1,3-dione (CID 661406) is 2-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)propyl]isoindole-1,3-dione is CC1(C)CC(=O)C(CCCN2C(=O)c3ccccc3C2=O)C(=O)C1.
What is the InChIKey of 2-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)propyl]isoindole-1,3-dione?
The InChIKey is GFFASBFADPHHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-19(2)10-15(21)14(16(22)11-19)8-5-9-20-17(23)12-6-3-4-7-13(12)18(20)24/h3-4,6-7,14H,5,8-11H2,1-2H3.
What are the key properties of 2-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)propyl]isoindole-1,3-dione?
2-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)propyl]isoindole-1,3-dione has a molecular weight of 327.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 661406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).