6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)hexanoic acid

C14H21NO4 — CID 2854246

IUPAC6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C14H21NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h10-11H,1-9H2,(H,16,17)
InChIKeyJZTZQQMZVQIKIU-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.81
Rot. Bonds6

About 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)hexanoic acid

6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)hexanoic acid (PubChem CID 2854246) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)hexanoic acid.

Molecular Properties

Compound Name6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)hexanoic acid
PubChem CID2854246
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C14H21NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h10-11H,1-9H2,(H,16,17)
InChIKeyJZTZQQMZVQIKIU-UHFFFAOYSA-N
XLogP1.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)hexanoic acid?
The IUPAC name of 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)hexanoic acid (CID 2854246) is 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)hexanoic acid.
What is the SMILES notation for 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)hexanoic acid?
The canonical SMILES for 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)hexanoic acid is O=C(O)CCCCCN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)hexanoic acid?
The InChIKey is JZTZQQMZVQIKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h10-11H,1-9H2,(H,16,17).
What are the key properties of 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)hexanoic acid?
6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)hexanoic acid has a molecular weight of 267.32 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)hexanoic acid is sourced from PubChem (CID 2854246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).