8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid

C16H17NO5 — CID 19828637

IUPAC8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid
SMILESO=C(O)CC(=O)CCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H17NO5/c18-11(10-14(19)20)6-2-1-5-9-17-15(21)12-7-3-4-8-13(12)16(17)22/h3-4,7-8H,1-2,5-6,9-10H2,(H,19,20)
InChIKeyRPQHSWNYOMLAKM-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.89
Rot. Bonds8

About 8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid

8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid (PubChem CID 19828637) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid.

Molecular Properties

Compound Name8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid
PubChem CID19828637
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid
SMILESO=C(O)CC(=O)CCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H17NO5/c18-11(10-14(19)20)6-2-1-5-9-17-15(21)12-7-3-4-8-13(12)16(17)22/h3-4,7-8H,1-2,5-6,9-10H2,(H,19,20)
InChIKeyRPQHSWNYOMLAKM-UHFFFAOYSA-N
XLogP1.89
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid
CID 108889388
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
5-(1,3-dioxoisoindol-2-yl)pentanehydrazide
CID 63572994
3-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]propanoic acid
CID 82224048
N,N-dibenzyl-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 91963142
5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid
CID 119234174
CID 88976080
CID 88976080
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid?
The IUPAC name of 8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid (CID 19828637) is 8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid.
What is the SMILES notation for 8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid?
The canonical SMILES for 8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid is O=C(O)CC(=O)CCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid?
The InChIKey is RPQHSWNYOMLAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c18-11(10-14(19)20)6-2-1-5-9-17-15(21)12-7-3-4-8-13(12)16(17)22/h3-4,7-8H,1-2,5-6,9-10H2,(H,19,20).
What are the key properties of 8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid?
8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid has a molecular weight of 303.31 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid is sourced from PubChem (CID 19828637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).