2-octyl-6,7-dihydro-5H-isoindol-4-one

C16H25NO — CID 83208596

IUPAC2-octyl-6,7-dihydro-5H-isoindol-4-one
SMILESCCCCCCCCn1cc2c(c1)C(=O)CCC2
InChIInChI=1S/C16H25NO/c1-2-3-4-5-6-7-11-17-12-14-9-8-10-16(18)15(14)13-17/h12-13H,2-11H2,1H3
InChIKeyTZBPMYWCMJTWFC-UHFFFAOYSA-N
MW247.38 g/mol
LogP4.37
Rot. Bonds7

About 2-octyl-6,7-dihydro-5H-isoindol-4-one

2-octyl-6,7-dihydro-5H-isoindol-4-one (PubChem CID 83208596) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-octyl-6,7-dihydro-5H-isoindol-4-one.

Molecular Properties

Compound Name2-octyl-6,7-dihydro-5H-isoindol-4-one
PubChem CID83208596
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name2-octyl-6,7-dihydro-5H-isoindol-4-one
SMILESCCCCCCCCn1cc2c(c1)C(=O)CCC2
InChIInChI=1S/C16H25NO/c1-2-3-4-5-6-7-11-17-12-14-9-8-10-16(18)15(14)13-17/h12-13H,2-11H2,1H3
InChIKeyTZBPMYWCMJTWFC-UHFFFAOYSA-N
XLogP4.37
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-pentyl-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83206679
2-(4-hydroxybutyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83206254
N-methyl-3-(7-oxo-5,6-dihydro-4H-isoindol-2-yl)propanamide
CID 83209148
2-(2-ethylbutyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83206830
2-[2-(trifluoromethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one
CID 83208011
2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one
CID 83208621
2-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-5H-isoindol-4-one
CID 106439586
N-butan-2-yl-2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)acetamide
CID 83205587
N-cycloheptyl-2-(7-oxo-5,6-dihydro-4H-isoindol-2-yl)acetamide
CID 83206156
methyl 4-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzoate
CID 83207496
6,13,20,27,34,41-hexaoctyl-2,6,9,13,16,20,23,27,30,34,37,41-dodecazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(42),4,7,11,14,18,21,25,28,32,35,39-dodecaene-3,10,17,24,31,38,43,44,45,46,47,48-dodecone
CID 132552058
1-hexyl-3,4-dimethylpyrrole
CID 11252331

Frequently Asked Questions

What is the IUPAC name of 2-octyl-6,7-dihydro-5H-isoindol-4-one?
The IUPAC name of 2-octyl-6,7-dihydro-5H-isoindol-4-one (CID 83208596) is 2-octyl-6,7-dihydro-5H-isoindol-4-one.
What is the SMILES notation for 2-octyl-6,7-dihydro-5H-isoindol-4-one?
The canonical SMILES for 2-octyl-6,7-dihydro-5H-isoindol-4-one is CCCCCCCCn1cc2c(c1)C(=O)CCC2.
What is the InChIKey of 2-octyl-6,7-dihydro-5H-isoindol-4-one?
The InChIKey is TZBPMYWCMJTWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-2-3-4-5-6-7-11-17-12-14-9-8-10-16(18)15(14)13-17/h12-13H,2-11H2,1H3.
What are the key properties of 2-octyl-6,7-dihydro-5H-isoindol-4-one?
2-octyl-6,7-dihydro-5H-isoindol-4-one has a molecular weight of 247.38 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-6,7-dihydro-5H-isoindol-4-one is sourced from PubChem (CID 83208596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).