3a,6,7-trimethyl-3,6,7,7a-tetrahydro-2H-isoindol-1-one

C11H17NO — CID 54387723

IUPAC3a,6,7-trimethyl-3,6,7,7a-tetrahydro-2H-isoindol-1-one
SMILESCC1C=CC2(C)CNC(=O)C2C1C
InChIInChI=1S/C11H17NO/c1-7-4-5-11(3)6-12-10(13)9(11)8(7)2/h4-5,7-9H,6H2,1-3H3,(H,12,13)
InChIKeyVEKYAZKCSPJSJU-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.58
Rot. Bonds

About 3a,6,7-trimethyl-3,6,7,7a-tetrahydro-2H-isoindol-1-one

3a,6,7-trimethyl-3,6,7,7a-tetrahydro-2H-isoindol-1-one (PubChem CID 54387723) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3a,6,7-trimethyl-3,6,7,7a-tetrahydro-2H-isoindol-1-one.

Molecular Properties

Compound Name3a,6,7-trimethyl-3,6,7,7a-tetrahydro-2H-isoindol-1-one
PubChem CID54387723
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3a,6,7-trimethyl-3,6,7,7a-tetrahydro-2H-isoindol-1-one
SMILESCC1C=CC2(C)CNC(=O)C2C1C
InChIInChI=1S/C11H17NO/c1-7-4-5-11(3)6-12-10(13)9(11)8(7)2/h4-5,7-9H,6H2,1-3H3,(H,12,13)
InChIKeyVEKYAZKCSPJSJU-UHFFFAOYSA-N
XLogP1.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Pyrrolidine, 1-((6-methyl-3-cyclohexen-1-yl)carbonyl)-
CID 3050744
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide
CID 3557694
(4S,5R)-4-methyl-5-(3-methylbut-2-enyl)pyrrolidin-2-one
CID 134969458
(4R)-4-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-one
CID 156255203
(3R)-7-fluoro-3-methyl-3-propan-2-yl-3a,7a-dihydro-1H-indol-2-one
CID 166845584
(3R)-3-ethyl-5-fluoro-3,3a-dimethyl-1,7a-dihydroindol-2-one
CID 166845587
6-Fluoro-3,3,3a-trimethyl-1,7a-dihydroindol-2-one
CID 166893340
(3R)-5-fluoro-3-methyl-1,3,3a,7a-tetrahydroindol-2-one
CID 166893417
(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-3-prop-1-en-2-ylpyrrolidin-2-one
CID 166973422
N-butyl-2-cyclopent-2-en-1-ylacetamide
CID 12175280
2-Methyl-2-azaspiro[4.5]dec-7-EN-1-one
CID 71421677
3-Azaspiro[4,4]-non-7-en-2-one
CID 163196966

Frequently Asked Questions

What is the IUPAC name of 3a,6,7-trimethyl-3,6,7,7a-tetrahydro-2H-isoindol-1-one?
The IUPAC name of 3a,6,7-trimethyl-3,6,7,7a-tetrahydro-2H-isoindol-1-one (CID 54387723) is 3a,6,7-trimethyl-3,6,7,7a-tetrahydro-2H-isoindol-1-one.
What is the SMILES notation for 3a,6,7-trimethyl-3,6,7,7a-tetrahydro-2H-isoindol-1-one?
The canonical SMILES for 3a,6,7-trimethyl-3,6,7,7a-tetrahydro-2H-isoindol-1-one is CC1C=CC2(C)CNC(=O)C2C1C.
What is the InChIKey of 3a,6,7-trimethyl-3,6,7,7a-tetrahydro-2H-isoindol-1-one?
The InChIKey is VEKYAZKCSPJSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-7-4-5-11(3)6-12-10(13)9(11)8(7)2/h4-5,7-9H,6H2,1-3H3,(H,12,13).
What are the key properties of 3a,6,7-trimethyl-3,6,7,7a-tetrahydro-2H-isoindol-1-one?
3a,6,7-trimethyl-3,6,7,7a-tetrahydro-2H-isoindol-1-one has a molecular weight of 179.26 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6,7-trimethyl-3,6,7,7a-tetrahydro-2H-isoindol-1-one is sourced from PubChem (CID 54387723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).