2-(5-methylhexyl)-3a,7a-dihydroisoindole-1,3-dione

C15H21NO2 — CID 59153788

IUPAC2-(5-methylhexyl)-3a,7a-dihydroisoindole-1,3-dione
SMILESCC(C)CCCCN1C(=O)C2C=CC=CC2C1=O
InChIInChI=1S/C15H21NO2/c1-11(2)7-5-6-10-16-14(17)12-8-3-4-9-13(12)15(16)18/h3-4,8-9,11-13H,5-7,10H2,1-2H3
InChIKeyQISOTTRAFQBDGD-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.54
Rot. Bonds5

About 2-(5-methylhexyl)-3a,7a-dihydroisoindole-1,3-dione

2-(5-methylhexyl)-3a,7a-dihydroisoindole-1,3-dione (PubChem CID 59153788) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(5-methylhexyl)-3a,7a-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-methylhexyl)-3a,7a-dihydroisoindole-1,3-dione
PubChem CID59153788
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-(5-methylhexyl)-3a,7a-dihydroisoindole-1,3-dione
SMILESCC(C)CCCCN1C(=O)C2C=CC=CC2C1=O
InChIInChI=1S/C15H21NO2/c1-11(2)7-5-6-10-16-14(17)12-8-3-4-9-13(12)15(16)18/h3-4,8-9,11-13H,5-7,10H2,1-2H3
InChIKeyQISOTTRAFQBDGD-UHFFFAOYSA-N
XLogP2.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethyl)-3a,7a-dihydroisoindole-1,3-dione
CID 89451389
1-(5-hydroxyhexyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 79181459
1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione
CID 154948740
5-(4-methylpentyl)cyclopenta-1,3-diene
CID 157130017
methyl 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanoate
CID 66811219
3-bromo-1-(5-methylhexyl)pyrrolidin-2-one
CID 115326986
3-(5-methylhexyl)-2,5-di(propan-2-yl)imidazolidin-4-one
CID 83259998
(2,5-dioxopyrrol-1-yl) 7-methyloctanoate
CID 138576057
6-(2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide
CID 78328368
7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one
CID 83155673
2,5-diethyl-3-(7-methyloctyl)imidazolidin-4-one
CID 107819252
1-methyl-3-(5-methylhexyl)imidazolidin-2-one
CID 167272324

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexyl)-3a,7a-dihydroisoindole-1,3-dione?
The IUPAC name of 2-(5-methylhexyl)-3a,7a-dihydroisoindole-1,3-dione (CID 59153788) is 2-(5-methylhexyl)-3a,7a-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-(5-methylhexyl)-3a,7a-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-(5-methylhexyl)-3a,7a-dihydroisoindole-1,3-dione is CC(C)CCCCN1C(=O)C2C=CC=CC2C1=O.
What is the InChIKey of 2-(5-methylhexyl)-3a,7a-dihydroisoindole-1,3-dione?
The InChIKey is QISOTTRAFQBDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(2)7-5-6-10-16-14(17)12-8-3-4-9-13(12)15(16)18/h3-4,8-9,11-13H,5-7,10H2,1-2H3.
What are the key properties of 2-(5-methylhexyl)-3a,7a-dihydroisoindole-1,3-dione?
2-(5-methylhexyl)-3a,7a-dihydroisoindole-1,3-dione has a molecular weight of 247.34 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhexyl)-3a,7a-dihydroisoindole-1,3-dione is sourced from PubChem (CID 59153788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).