2-tridec-1-en-4-yloxyisoindole-1,3-dione

C21H29NO3 — CID 72701710

IUPAC2-tridec-1-en-4-yloxyisoindole-1,3-dione
SMILESC=CCC(CCCCCCCCC)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H29NO3/c1-3-5-6-7-8-9-10-14-17(13-4-2)25-22-20(23)18-15-11-12-16-19(18)21(22)24/h4,11-12,15-17H,2-3,5-10,13-14H2,1H3
InChIKeyJLVNIWNALYTGOW-UHFFFAOYSA-N
MW343.47 g/mol
LogP5.30
Rot. Bonds12

About 2-tridec-1-en-4-yloxyisoindole-1,3-dione

2-tridec-1-en-4-yloxyisoindole-1,3-dione (PubChem CID 72701710) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-tridec-1-en-4-yloxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-tridec-1-en-4-yloxyisoindole-1,3-dione
PubChem CID72701710
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name2-tridec-1-en-4-yloxyisoindole-1,3-dione
SMILESC=CCC(CCCCCCCCC)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H29NO3/c1-3-5-6-7-8-9-10-14-17(13-4-2)25-22-20(23)18-15-11-12-16-19(18)21(22)24/h4,11-12,15-17H,2-3,5-10,13-14H2,1H3
InChIKeyJLVNIWNALYTGOW-UHFFFAOYSA-N
XLogP5.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-tridec-1-en-4-yloxyisoindole-1,3-dione?
The IUPAC name of 2-tridec-1-en-4-yloxyisoindole-1,3-dione (CID 72701710) is 2-tridec-1-en-4-yloxyisoindole-1,3-dione.
What is the SMILES notation for 2-tridec-1-en-4-yloxyisoindole-1,3-dione?
The canonical SMILES for 2-tridec-1-en-4-yloxyisoindole-1,3-dione is C=CCC(CCCCCCCCC)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-tridec-1-en-4-yloxyisoindole-1,3-dione?
The InChIKey is JLVNIWNALYTGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-3-5-6-7-8-9-10-14-17(13-4-2)25-22-20(23)18-15-11-12-16-19(18)21(22)24/h4,11-12,15-17H,2-3,5-10,13-14H2,1H3.
What are the key properties of 2-tridec-1-en-4-yloxyisoindole-1,3-dione?
2-tridec-1-en-4-yloxyisoindole-1,3-dione has a molecular weight of 343.47 g/mol, XLogP of 5.30, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tridec-1-en-4-yloxyisoindole-1,3-dione is sourced from PubChem (CID 72701710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).