5-(1,3-dioxoisoindol-2-yl)hexanoic acid

C14H15NO4 — CID 15847422

IUPAC5-(1,3-dioxoisoindol-2-yl)hexanoic acid
SMILESCC(CCCC(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO4/c1-9(5-4-8-12(16)17)15-13(18)10-6-2-3-7-11(10)14(15)19/h2-3,6-7,9H,4-5,8H2,1H3,(H,16,17)
InChIKeyHKXIYYMBBUIOAS-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.93
Rot. Bonds5

About 5-(1,3-dioxoisoindol-2-yl)hexanoic acid

5-(1,3-dioxoisoindol-2-yl)hexanoic acid (PubChem CID 15847422) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-(1,3-dioxoisoindol-2-yl)hexanoic acid.

Molecular Properties

Compound Name5-(1,3-dioxoisoindol-2-yl)hexanoic acid
PubChem CID15847422
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name5-(1,3-dioxoisoindol-2-yl)hexanoic acid
SMILESCC(CCCC(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO4/c1-9(5-4-8-12(16)17)15-13(18)10-6-2-3-7-11(10)14(15)19/h2-3,6-7,9H,4-5,8H2,1H3,(H,16,17)
InChIKeyHKXIYYMBBUIOAS-UHFFFAOYSA-N
XLogP1.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 23174647
2-[(2R)-pentan-2-yl]isoindole-1,3-dione
CID 10512957
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759
2-(1,3-dioxoisoindol-2-yl)-3-oxohexanedioic acid
CID 11738280
cyclopentyl 9-(1,3-dioxoisoindol-2-yl)decanoate
CID 57070379
5-(2,5-dioxo-3-phenylpyrrolidin-1-yl)hexanoic acid
CID 82846688
2-[(2R)-1-phenylpropan-2-yl]isoindole-1,3-dione
CID 1121128
(3R)-3-(1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid
CID 46895638
5-(2,7-dioxoazepan-1-yl)hexanoic acid
CID 82846685
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate
CID 96582705
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxoisoindol-2-yl)hexanoic acid?
The IUPAC name of 5-(1,3-dioxoisoindol-2-yl)hexanoic acid (CID 15847422) is 5-(1,3-dioxoisoindol-2-yl)hexanoic acid.
What is the SMILES notation for 5-(1,3-dioxoisoindol-2-yl)hexanoic acid?
The canonical SMILES for 5-(1,3-dioxoisoindol-2-yl)hexanoic acid is CC(CCCC(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 5-(1,3-dioxoisoindol-2-yl)hexanoic acid?
The InChIKey is HKXIYYMBBUIOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9(5-4-8-12(16)17)15-13(18)10-6-2-3-7-11(10)14(15)19/h2-3,6-7,9H,4-5,8H2,1H3,(H,16,17).
What are the key properties of 5-(1,3-dioxoisoindol-2-yl)hexanoic acid?
5-(1,3-dioxoisoindol-2-yl)hexanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxoisoindol-2-yl)hexanoic acid is sourced from PubChem (CID 15847422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).