octyl 1,3-dioxoisoindole-5-carboxylate

C17H21NO4 — CID 606027

IUPACoctyl 1,3-dioxoisoindole-5-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C17H21NO4/c1-2-3-4-5-6-7-10-22-17(21)12-8-9-13-14(11-12)16(20)18-15(13)19/h8-9,11H,2-7,10H2,1H3,(H,18,19,20)
InChIKeyLOAMQZYJWUIALW-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.09
Rot. Bonds8

About octyl 1,3-dioxoisoindole-5-carboxylate

octyl 1,3-dioxoisoindole-5-carboxylate (PubChem CID 606027) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is octyl 1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Nameoctyl 1,3-dioxoisoindole-5-carboxylate
PubChem CID606027
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameoctyl 1,3-dioxoisoindole-5-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C17H21NO4/c1-2-3-4-5-6-7-10-22-17(21)12-8-9-13-14(11-12)16(20)18-15(13)19/h8-9,11H,2-7,10H2,1H3,(H,18,19,20)
InChIKeyLOAMQZYJWUIALW-UHFFFAOYSA-N
XLogP3.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 octyl 1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of octyl 1,3-dioxoisoindole-5-carboxylate (CID 606027) is octyl 1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for octyl 1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for octyl 1,3-dioxoisoindole-5-carboxylate is CCCCCCCCOC(=O)c1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of octyl 1,3-dioxoisoindole-5-carboxylate?
The InChIKey is LOAMQZYJWUIALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-3-4-5-6-7-10-22-17(21)12-8-9-13-14(11-12)16(20)18-15(13)19/h8-9,11H,2-7,10H2,1H3,(H,18,19,20).
What are the key properties of octyl 1,3-dioxoisoindole-5-carboxylate?
octyl 1,3-dioxoisoindole-5-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 606027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).