5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid

C15H19NO3 — CID 82164020

IUPAC5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid
SMILESCC(=O)c1ccc2c(c1)CN(CCCCC(=O)O)C2
InChIInChI=1S/C15H19NO3/c1-11(17)12-5-6-13-9-16(10-14(13)8-12)7-3-2-4-15(18)19/h5-6,8H,2-4,7,9-10H2,1H3,(H,18,19)
InChIKeyDJVAOEGQZIWNGY-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.46
Rot. Bonds6

About 5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid

5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid (PubChem CID 82164020) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid
PubChem CID82164020
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid
SMILESCC(=O)c1ccc2c(c1)CN(CCCCC(=O)O)C2
InChIInChI=1S/C15H19NO3/c1-11(17)12-5-6-13-9-16(10-14(13)8-12)7-3-2-4-15(18)19/h5-6,8H,2-4,7,9-10H2,1H3,(H,18,19)
InChIKeyDJVAOEGQZIWNGY-UHFFFAOYSA-N
XLogP2.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.46
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 5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid?
The IUPAC name of 5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid (CID 82164020) is 5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid.
What is the SMILES notation for 5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid?
The canonical SMILES for 5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid is CC(=O)c1ccc2c(c1)CN(CCCCC(=O)O)C2.
What is the InChIKey of 5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid?
The InChIKey is DJVAOEGQZIWNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11(17)12-5-6-13-9-16(10-14(13)8-12)7-3-2-4-15(18)19/h5-6,8H,2-4,7,9-10H2,1H3,(H,18,19).
What are the key properties of 5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid?
5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid is sourced from PubChem (CID 82164020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).