2-(5-methylhexyl)-3H-isoindol-1-one

C15H21NO — CID 142016970

IUPAC2-(5-methylhexyl)-3H-isoindol-1-one
SMILESCC(C)CCCCN1Cc2ccccc2C1=O
InChIInChI=1S/C15H21NO/c1-12(2)7-5-6-10-16-11-13-8-3-4-9-14(13)15(16)17/h3-4,8-9,12H,5-7,10-11H2,1-2H3
InChIKeyLHOJRYAKJRNOCR-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.47
Rot. Bonds5

About 2-(5-methylhexyl)-3H-isoindol-1-one

2-(5-methylhexyl)-3H-isoindol-1-one (PubChem CID 142016970) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-(5-methylhexyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(5-methylhexyl)-3H-isoindol-1-one
PubChem CID142016970
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-(5-methylhexyl)-3H-isoindol-1-one
SMILESCC(C)CCCCN1Cc2ccccc2C1=O
InChIInChI=1S/C15H21NO/c1-12(2)7-5-6-10-16-11-13-8-3-4-9-14(13)15(16)17/h3-4,8-9,12H,5-7,10-11H2,1-2H3
InChIKeyLHOJRYAKJRNOCR-UHFFFAOYSA-N
XLogP3.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-nonyl-3H-isoindol-1-one
CID 132543397
5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 18870951
(2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid
CID 57072169
5-(3-oxo-1H-isoindol-2-yl)pentane-1-sulfonyl chloride
CID 135198294
2-(2-aminoethyl)-3H-isoindol-1-one;hydrobromide
CID 75485475
2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525195
2-[2-[2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-6-yl]ethyl]-3H-isoindol-1-one
CID 166071547
(4E)-2-butyl-4-ethylidene-1H-isoquinolin-3-one
CID 11299155
2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride
CID 42626219
2-amino-4-methylpentanoic acid;(2R)-2-[[(1S)-1-carboxy-3-(4-propylphenyl)propyl]amino]-6-(3-oxo-1H-isoindol-2-yl)hexanoic acid
CID 21311185
2-(aminomethyl)-3H-isoindol-1-one
CID 143012246
N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide
CID 124862337

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexyl)-3H-isoindol-1-one?
The IUPAC name of 2-(5-methylhexyl)-3H-isoindol-1-one (CID 142016970) is 2-(5-methylhexyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(5-methylhexyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(5-methylhexyl)-3H-isoindol-1-one is CC(C)CCCCN1Cc2ccccc2C1=O.
What is the InChIKey of 2-(5-methylhexyl)-3H-isoindol-1-one?
The InChIKey is LHOJRYAKJRNOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-12(2)7-5-6-10-16-11-13-8-3-4-9-14(13)15(16)17/h3-4,8-9,12H,5-7,10-11H2,1-2H3.
What are the key properties of 2-(5-methylhexyl)-3H-isoindol-1-one?
2-(5-methylhexyl)-3H-isoindol-1-one has a molecular weight of 231.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhexyl)-3H-isoindol-1-one is sourced from PubChem (CID 142016970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).