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

C14H19NO4 — CID 142697681

IUPAC6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C2C=CCCC2C1=O
InChIInChI=1S/C14H19NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h3,6,10-11H,1-2,4-5,7-9H2,(H,16,17)
InChIKeyNTZLHDFMGNEHCQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.58
Rot. Bonds6

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

6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoic acid (PubChem CID 142697681) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoic acid.

Molecular Properties

Compound Name6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoic acid
PubChem CID142697681
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C2C=CCCC2C1=O
InChIInChI=1S/C14H19NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h3,6,10-11H,1-2,4-5,7-9H2,(H,16,17)
InChIKeyNTZLHDFMGNEHCQ-UHFFFAOYSA-N
XLogP1.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 102689235
5-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid
CID 114512330
4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid
CID 99719684
4-[(3aR,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 40623766
4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 124761876
4-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 31581541
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
10-(3-hydroxy-2,5-dioxopyrrolidin-1-yl)decanoic acid
CID 18790434
4-[(4aR)-1-oxo-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]butanoic acid
CID 163847185
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
13-cyclopent-2-en-1-yltridecanoic acid;piperazine
CID 54610132

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoic acid?
The IUPAC name of 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoic acid (CID 142697681) is 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoic acid.
What is the SMILES notation for 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoic acid?
The canonical SMILES for 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoic acid is O=C(O)CCCCCN1C(=O)C2C=CCCC2C1=O.
What is the InChIKey of 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoic acid?
The InChIKey is NTZLHDFMGNEHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h3,6,10-11H,1-2,4-5,7-9H2,(H,16,17).
What are the key properties of 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoic acid?
6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.58, 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,4,5,7a-tetrahydroisoindol-2-yl)hexanoic acid is sourced from PubChem (CID 142697681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).