4-pentyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H23NO2 — CID 67269177

IUPAC4-pentyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCN1C(=O)C2CC=CC(CCCCC)C2C1=O
InChIInChI=1S/C16H23NO2/c1-3-5-6-8-12-9-7-10-13-14(12)16(19)17(11-4-2)15(13)18/h4,7,9,12-14H,2-3,5-6,8,10-11H2,1H3
InChIKeyCEZYZPFEQBUYRQ-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.93
Rot. Bonds6

About 4-pentyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

4-pentyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 67269177) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-pentyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name4-pentyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID67269177
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-pentyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCN1C(=O)C2CC=CC(CCCCC)C2C1=O
InChIInChI=1S/C16H23NO2/c1-3-5-6-8-12-9-7-10-13-14(12)16(19)17(11-4-2)15(13)18/h4,7,9,12-14H,2-3,5-6,8,10-11H2,1H3
InChIKeyCEZYZPFEQBUYRQ-UHFFFAOYSA-N
XLogP2.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 4-pentyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 67269177) is 4-pentyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 4-pentyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 4-pentyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C=CCN1C(=O)C2CC=CC(CCCCC)C2C1=O.
What is the InChIKey of 4-pentyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is CEZYZPFEQBUYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-5-6-8-12-9-7-10-13-14(12)16(19)17(11-4-2)15(13)18/h4,7,9,12-14H,2-3,5-6,8,10-11H2,1H3.
What are the key properties of 4-pentyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
4-pentyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 261.37 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 67269177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).