2-ethyl-3-methyl-4-propan-2-ylcyclopent-2-en-1-one;2-(2-methylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene

C34H47F4NO3 — CID 162235122

IUPAC2-ethyl-3-methyl-4-propan-2-ylcyclopent-2-en-1-one;2-(2-methylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene
SMILESCC(C)CN1C(=O)C2=C(CCCC2)C1=O.CCC1=C(C)C(C(C)C)CC1=O.Cc1c(F)c(F)c(CC(C)C)c(F)c1F
InChIInChI=1S/C12H17NO2.C11H12F4.C11H18O/c1-8(2)7-13-11(14)9-5-3-4-6-10(9)12(13)15;1-5(2)4-7-10(14)8(12)6(3)9(13)11(7)15;1-5-9-8(4)10(7(2)3)6-11(9)12/h8H,3-7H2,1-2H3;5H,4H2,1-3H3;7,10H,5-6H2,1-4H3
InChIKeyZVYMONCNABJLOM-UHFFFAOYSA-N
MW593.75 g/mol
LogP8.59
Rot. Bonds6

About 2-ethyl-3-methyl-4-propan-2-ylcyclopent-2-en-1-one;2-(2-methylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene

2-ethyl-3-methyl-4-propan-2-ylcyclopent-2-en-1-one;2-(2-methylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene (PubChem CID 162235122) has the molecular formula C34H47F4NO3 and a molecular weight of 593.75 g/mol. Its IUPAC name is 2-ethyl-3-methyl-4-propan-2-ylcyclopent-2-en-1-one;2-(2-methylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene.

Molecular Properties

Compound Name2-ethyl-3-methyl-4-propan-2-ylcyclopent-2-en-1-one;2-(2-methylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene
PubChem CID162235122
Molecular FormulaC34H47F4NO3
Molecular Weight593.75 g/mol
Exact Mass593.35
IUPAC Name2-ethyl-3-methyl-4-propan-2-ylcyclopent-2-en-1-one;2-(2-methylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene
SMILESCC(C)CN1C(=O)C2=C(CCCC2)C1=O.CCC1=C(C)C(C(C)C)CC1=O.Cc1c(F)c(F)c(CC(C)C)c(F)c1F
InChIInChI=1S/C12H17NO2.C11H12F4.C11H18O/c1-8(2)7-13-11(14)9-5-3-4-6-10(9)12(13)15;1-5(2)4-7-10(14)8(12)6(3)9(13)11(7)15;1-5-9-8(4)10(7(2)3)6-11(9)12/h8H,3-7H2,1-2H3;5H,4H2,1-3H3;7,10H,5-6H2,1-4H3
InChIKeyZVYMONCNABJLOM-UHFFFAOYSA-N
XLogP8.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.75
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-ethyl-3-methyl-4-propan-2-ylcyclopent-2-en-1-one;2-(2-methylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene with MolForge

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Related Compounds

4-hydroxy-3-methyl-2-(2-methylpropyl)cyclopent-2-en-1-one
CID 13208641
(4R)-3-methyl-2-[(2Z)-penta-2,4-dienyl]-4-propan-2-ylcyclopent-2-en-1-one
CID 162497752
4-fluoro-6-hydroxy-5-methyl-2-(2-methylpropyl)isoindole-1,3-dione
CID 158693313
1-(2,2-difluoroethyl)-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 86794486
2-[(Z)-but-2-enyl]-3-methyl-4-[(Z)-5-(2-methyl-5-oxo-3-propan-2-ylcyclopenten-1-yl)pent-3-enyl]cyclopent-2-en-1-one
CID 139308924
(3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione
CID 7456407
2-butan-2-ylcyclohexan-1-one;ethanol
CID 175323159
7-fluoro-1-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 86959190
2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-N-(2-propan-2-ylcyclohexyl)acetamide
CID 24869371
(2S)-2-[(2S)-butan-2-yl]cyclohexan-1-one
CID 6992619
1-methyl-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 13347901
3-(4-methylphenyl)-1-(2-methylpropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110572897

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-4-propan-2-ylcyclopent-2-en-1-one;2-(2-methylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene?
The IUPAC name of 2-ethyl-3-methyl-4-propan-2-ylcyclopent-2-en-1-one;2-(2-methylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene (CID 162235122) is 2-ethyl-3-methyl-4-propan-2-ylcyclopent-2-en-1-one;2-(2-methylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene.
What is the SMILES notation for 2-ethyl-3-methyl-4-propan-2-ylcyclopent-2-en-1-one;2-(2-methylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene?
The canonical SMILES for 2-ethyl-3-methyl-4-propan-2-ylcyclopent-2-en-1-one;2-(2-methylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene is CC(C)CN1C(=O)C2=C(CCCC2)C1=O.CCC1=C(C)C(C(C)C)CC1=O.Cc1c(F)c(F)c(CC(C)C)c(F)c1F.
What is the InChIKey of 2-ethyl-3-methyl-4-propan-2-ylcyclopent-2-en-1-one;2-(2-methylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene?
The InChIKey is ZVYMONCNABJLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.C11H12F4.C11H18O/c1-8(2)7-13-11(14)9-5-3-4-6-10(9)12(13)15;1-5(2)4-7-10(14)8(12)6(3)9(13)11(7)15;1-5-9-8(4)10(7(2)3)6-11(9)12/h8H,3-7H2,1-2H3;5H,4H2,1-3H3;7,10H,5-6H2,1-4H3.
What are the key properties of 2-ethyl-3-methyl-4-propan-2-ylcyclopent-2-en-1-one;2-(2-methylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene?
2-ethyl-3-methyl-4-propan-2-ylcyclopent-2-en-1-one;2-(2-methylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene has a molecular weight of 593.75 g/mol, XLogP of 8.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-4-propan-2-ylcyclopent-2-en-1-one;2-(2-methylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene is sourced from PubChem (CID 162235122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).