4-(4-acetyloxybutyl)-1,3-dihydroisoindole-2-carboxylic acid

C15H19NO4 — CID 90967804

IUPAC4-(4-acetyloxybutyl)-1,3-dihydroisoindole-2-carboxylic acid
SMILESCC(=O)OCCCCc1cccc2c1CN(C(=O)O)C2
InChIInChI=1S/C15H19NO4/c1-11(17)20-8-3-2-5-12-6-4-7-13-9-16(15(18)19)10-14(12)13/h4,6-7H,2-3,5,8-10H2,1H3,(H,18,19)
InChIKeyGTHIPAZFOQTXKF-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.57
Rot. Bonds5

About 4-(4-acetyloxybutyl)-1,3-dihydroisoindole-2-carboxylic acid

4-(4-acetyloxybutyl)-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 90967804) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-(4-acetyloxybutyl)-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-acetyloxybutyl)-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID90967804
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-(4-acetyloxybutyl)-1,3-dihydroisoindole-2-carboxylic acid
SMILESCC(=O)OCCCCc1cccc2c1CN(C(=O)O)C2
InChIInChI=1S/C15H19NO4/c1-11(17)20-8-3-2-5-12-6-4-7-13-9-16(15(18)19)10-14(12)13/h4,6-7H,2-3,5,8-10H2,1H3,(H,18,19)
InChIKeyGTHIPAZFOQTXKF-UHFFFAOYSA-N
XLogP2.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyloxybutyl)-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 4-(4-acetyloxybutyl)-1,3-dihydroisoindole-2-carboxylic acid (CID 90967804) is 4-(4-acetyloxybutyl)-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 4-(4-acetyloxybutyl)-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 4-(4-acetyloxybutyl)-1,3-dihydroisoindole-2-carboxylic acid is CC(=O)OCCCCc1cccc2c1CN(C(=O)O)C2.
What is the InChIKey of 4-(4-acetyloxybutyl)-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is GTHIPAZFOQTXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-11(17)20-8-3-2-5-12-6-4-7-13-9-16(15(18)19)10-14(12)13/h4,6-7H,2-3,5,8-10H2,1H3,(H,18,19).
What are the key properties of 4-(4-acetyloxybutyl)-1,3-dihydroisoindole-2-carboxylic acid?
4-(4-acetyloxybutyl)-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyloxybutyl)-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 90967804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).