2-(4-ethylhex-1-en-3-yl)-3H-isoindol-1-one

C16H21NO — CID 155027109

IUPAC2-(4-ethylhex-1-en-3-yl)-3H-isoindol-1-one
SMILESC=CC(C(CC)CC)N1Cc2ccccc2C1=O
InChIInChI=1S/C16H21NO/c1-4-12(5-2)15(6-3)17-11-13-9-7-8-10-14(13)16(17)18/h6-10,12,15H,3-5,11H2,1-2H3
InChIKeySGTFFLFFJZORCQ-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.63
Rot. Bonds5

About 2-(4-ethylhex-1-en-3-yl)-3H-isoindol-1-one

2-(4-ethylhex-1-en-3-yl)-3H-isoindol-1-one (PubChem CID 155027109) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-(4-ethylhex-1-en-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-ethylhex-1-en-3-yl)-3H-isoindol-1-one
PubChem CID155027109
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name2-(4-ethylhex-1-en-3-yl)-3H-isoindol-1-one
SMILESC=CC(C(CC)CC)N1Cc2ccccc2C1=O
InChIInChI=1S/C16H21NO/c1-4-12(5-2)15(6-3)17-11-13-9-7-8-10-14(13)16(17)18/h6-10,12,15H,3-5,11H2,1-2H3
InChIKeySGTFFLFFJZORCQ-UHFFFAOYSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylhex-1-en-3-yl)-3H-isoindol-1-one?
The IUPAC name of 2-(4-ethylhex-1-en-3-yl)-3H-isoindol-1-one (CID 155027109) is 2-(4-ethylhex-1-en-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-ethylhex-1-en-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-(4-ethylhex-1-en-3-yl)-3H-isoindol-1-one is C=CC(C(CC)CC)N1Cc2ccccc2C1=O.
What is the InChIKey of 2-(4-ethylhex-1-en-3-yl)-3H-isoindol-1-one?
The InChIKey is SGTFFLFFJZORCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-4-12(5-2)15(6-3)17-11-13-9-7-8-10-14(13)16(17)18/h6-10,12,15H,3-5,11H2,1-2H3.
What are the key properties of 2-(4-ethylhex-1-en-3-yl)-3H-isoindol-1-one?
2-(4-ethylhex-1-en-3-yl)-3H-isoindol-1-one has a molecular weight of 243.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylhex-1-en-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 155027109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).