2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid

C17H17NO6 — CID 57182197

IUPAC2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid
SMILESO=C(O)C(=CCCCCCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C17H17NO6/c19-14-11-7-4-5-8-12(11)15(20)18(14)10-6-2-1-3-9-13(16(21)22)17(23)24/h4-5,7-9H,1-3,6,10H2,(H,21,22)(H,23,24)
InChIKeyLCYIQMOVSVFDQK-UHFFFAOYSA-N
MW331.32 g/mol
LogP1.94
Rot. Bonds8

About 2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid

2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid (PubChem CID 57182197) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is 2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid.

Molecular Properties

Compound Name2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid
PubChem CID57182197
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid
SMILESO=C(O)C(=CCCCCCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C17H17NO6/c19-14-11-7-4-5-8-12(11)15(20)18(14)10-6-2-1-3-9-13(16(21)22)17(23)24/h4-5,7-9H,1-3,6,10H2,(H,21,22)(H,23,24)
InChIKeyLCYIQMOVSVFDQK-UHFFFAOYSA-N
XLogP1.94
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-pentadec-14-enylisoindole-1,3-dione
CID 140882474
2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione
CID 142691970
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
(Z)-2-amino-7-(1,3-dioxoisoindol-2-yl)-3-fluorohept-3-enoic acid;hydrochloride
CID 162258829
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
8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid
CID 19828637
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid?
The IUPAC name of 2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid (CID 57182197) is 2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid.
What is the SMILES notation for 2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid?
The canonical SMILES for 2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid is O=C(O)C(=CCCCCCN1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of 2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid?
The InChIKey is LCYIQMOVSVFDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c19-14-11-7-4-5-8-12(11)15(20)18(14)10-6-2-1-3-9-13(16(21)22)17(23)24/h4-5,7-9H,1-3,6,10H2,(H,21,22)(H,23,24).
What are the key properties of 2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid?
2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid has a molecular weight of 331.32 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid is sourced from PubChem (CID 57182197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).