7-(cyclohexen-1-yl)-2-octyl-3a,4,5,6-tetrahydroisoindole-1,3-dione

C22H33NO2 — CID 57202340

IUPAC7-(cyclohexen-1-yl)-2-octyl-3a,4,5,6-tetrahydroisoindole-1,3-dione
SMILESCCCCCCCCN1C(=O)C2=C(C3=CCCCC3)CCCC2C1=O
InChIInChI=1S/C22H33NO2/c1-2-3-4-5-6-10-16-23-21(24)19-15-11-14-18(20(19)22(23)25)17-12-8-7-9-13-17/h12,19H,2-11,13-16H2,1H3
InChIKeyAIEXXCJLFZXPLH-UHFFFAOYSA-N
MW343.51 g/mol
LogP5.31
Rot. Bonds8

About 7-(cyclohexen-1-yl)-2-octyl-3a,4,5,6-tetrahydroisoindole-1,3-dione

7-(cyclohexen-1-yl)-2-octyl-3a,4,5,6-tetrahydroisoindole-1,3-dione (PubChem CID 57202340) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 7-(cyclohexen-1-yl)-2-octyl-3a,4,5,6-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name7-(cyclohexen-1-yl)-2-octyl-3a,4,5,6-tetrahydroisoindole-1,3-dione
PubChem CID57202340
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name7-(cyclohexen-1-yl)-2-octyl-3a,4,5,6-tetrahydroisoindole-1,3-dione
SMILESCCCCCCCCN1C(=O)C2=C(C3=CCCCC3)CCCC2C1=O
InChIInChI=1S/C22H33NO2/c1-2-3-4-5-6-10-16-23-21(24)19-15-11-14-18(20(19)22(23)25)17-12-8-7-9-13-17/h12,19H,2-11,13-16H2,1H3
InChIKeyAIEXXCJLFZXPLH-UHFFFAOYSA-N
XLogP5.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.31
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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Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexen-1-yl)-2-octyl-3a,4,5,6-tetrahydroisoindole-1,3-dione?
The IUPAC name of 7-(cyclohexen-1-yl)-2-octyl-3a,4,5,6-tetrahydroisoindole-1,3-dione (CID 57202340) is 7-(cyclohexen-1-yl)-2-octyl-3a,4,5,6-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 7-(cyclohexen-1-yl)-2-octyl-3a,4,5,6-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 7-(cyclohexen-1-yl)-2-octyl-3a,4,5,6-tetrahydroisoindole-1,3-dione is CCCCCCCCN1C(=O)C2=C(C3=CCCCC3)CCCC2C1=O.
What is the InChIKey of 7-(cyclohexen-1-yl)-2-octyl-3a,4,5,6-tetrahydroisoindole-1,3-dione?
The InChIKey is AIEXXCJLFZXPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2/c1-2-3-4-5-6-10-16-23-21(24)19-15-11-14-18(20(19)22(23)25)17-12-8-7-9-13-17/h12,19H,2-11,13-16H2,1H3.
What are the key properties of 7-(cyclohexen-1-yl)-2-octyl-3a,4,5,6-tetrahydroisoindole-1,3-dione?
7-(cyclohexen-1-yl)-2-octyl-3a,4,5,6-tetrahydroisoindole-1,3-dione has a molecular weight of 343.51 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexen-1-yl)-2-octyl-3a,4,5,6-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 57202340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).