2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanedioic acid

C14H17NO6 — CID 3985779

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanedioic acid
SMILESO=C(O)CCCC(C(=O)O)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C14H17NO6/c16-11(17)7-3-6-10(14(20)21)15-12(18)8-4-1-2-5-9(8)13(15)19/h1-2,8-10H,3-7H2,(H,16,17)(H,20,21)
InChIKeyKZYJHLFNRZIPKZ-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.65
Rot. Bonds6

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanedioic acid

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanedioic acid (PubChem CID 3985779) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanedioic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanedioic acid
PubChem CID3985779
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanedioic acid
SMILESO=C(O)CCCC(C(=O)O)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C14H17NO6/c16-11(17)7-3-6-10(14(20)21)15-12(18)8-4-1-2-5-9(8)13(15)19/h1-2,8-10H,3-7H2,(H,16,17)(H,20,21)
InChIKeyKZYJHLFNRZIPKZ-UHFFFAOYSA-N
XLogP0.65
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-4-methyl-pentanoic acid
CID 4992564
2-[(Tert-butoxy)carbonyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 21307302
1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
CID 99727
2-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)propanoic acid
CID 2770873
2-(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)hexanoic acid
CID 2870965
4-methyl-2-(5-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)pentanoic acid
CID 2951065
Tetrahydrophthalimidoethanoic acid
CID 68136603
2-(2,2,2-Trifluoroacetyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 165937115
6-(cis-1,2,3,6-Tetrahydrophthalimido)hexanoic acid
CID 1551668
2-Carbonochloridoyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 22244211
6-(2-carboxyethyl)-5-oxo-2,3,6,8a-tetrahydro-1H-indolizine-3-carboxylic acid
CID 54042189
CID 58907251
CID 58907251

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanedioic acid?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanedioic acid (CID 3985779) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanedioic acid.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanedioic acid?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanedioic acid is O=C(O)CCCC(C(=O)O)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanedioic acid?
The InChIKey is KZYJHLFNRZIPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c16-11(17)7-3-6-10(14(20)21)15-12(18)8-4-1-2-5-9(8)13(15)19/h1-2,8-10H,3-7H2,(H,16,17)(H,20,21).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanedioic acid?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanedioic acid has a molecular weight of 295.29 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanedioic acid is sourced from PubChem (CID 3985779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).