6-(1,3-dihydroxy-5-methyl-4,5-dihydroisoindol-2-yl)hexanoic acid

C15H21NO4 — CID 54376072

IUPAC6-(1,3-dihydroxy-5-methyl-4,5-dihydroisoindol-2-yl)hexanoic acid
SMILESCC1C=Cc2c(c(O)n(CCCCCC(=O)O)c2O)C1
InChIInChI=1S/C15H21NO4/c1-10-6-7-11-12(9-10)15(20)16(14(11)19)8-4-2-3-5-13(17)18/h6-7,10,19-20H,2-5,8-9H2,1H3,(H,17,18)
InChIKeyUWOKSGBPHLHSHH-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.75
Rot. Bonds6

About 6-(1,3-dihydroxy-5-methyl-4,5-dihydroisoindol-2-yl)hexanoic acid

6-(1,3-dihydroxy-5-methyl-4,5-dihydroisoindol-2-yl)hexanoic acid (PubChem CID 54376072) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 6-(1,3-dihydroxy-5-methyl-4,5-dihydroisoindol-2-yl)hexanoic acid.

Molecular Properties

Compound Name6-(1,3-dihydroxy-5-methyl-4,5-dihydroisoindol-2-yl)hexanoic acid
PubChem CID54376072
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name6-(1,3-dihydroxy-5-methyl-4,5-dihydroisoindol-2-yl)hexanoic acid
SMILESCC1C=Cc2c(c(O)n(CCCCCC(=O)O)c2O)C1
InChIInChI=1S/C15H21NO4/c1-10-6-7-11-12(9-10)15(20)16(14(11)19)8-4-2-3-5-13(17)18/h6-7,10,19-20H,2-5,8-9H2,1H3,(H,17,18)
InChIKeyUWOKSGBPHLHSHH-UHFFFAOYSA-N
XLogP2.75
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-dibromo-2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 123154690
5-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54349223
5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid
CID 102274603
4-[6-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)hexyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol
CID 91075653
7-(2,4-dihydroxypyrrol-1-yl)heptanoic acid
CID 67102420
decanedioic acid;7-methylbicyclo[4.2.0]octa-1,3,5-triene-2,5-dicarboxylic acid
CID 67068858
7-[(2R)-2-(methoxymethyl)-4-oxoazetidin-1-yl]heptanoic acid
CID 58014306
methanol;tridecanedioic acid
CID 175511493
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
10-(3-hydroxy-2,5-dioxopyrrolidin-1-yl)decanoic acid
CID 18790434
heptadecanedioic acid
CID 3083765
tetradecanedioic acid
CID 13185

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dihydroxy-5-methyl-4,5-dihydroisoindol-2-yl)hexanoic acid?
The IUPAC name of 6-(1,3-dihydroxy-5-methyl-4,5-dihydroisoindol-2-yl)hexanoic acid (CID 54376072) is 6-(1,3-dihydroxy-5-methyl-4,5-dihydroisoindol-2-yl)hexanoic acid.
What is the SMILES notation for 6-(1,3-dihydroxy-5-methyl-4,5-dihydroisoindol-2-yl)hexanoic acid?
The canonical SMILES for 6-(1,3-dihydroxy-5-methyl-4,5-dihydroisoindol-2-yl)hexanoic acid is CC1C=Cc2c(c(O)n(CCCCCC(=O)O)c2O)C1.
What is the InChIKey of 6-(1,3-dihydroxy-5-methyl-4,5-dihydroisoindol-2-yl)hexanoic acid?
The InChIKey is UWOKSGBPHLHSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10-6-7-11-12(9-10)15(20)16(14(11)19)8-4-2-3-5-13(17)18/h6-7,10,19-20H,2-5,8-9H2,1H3,(H,17,18).
What are the key properties of 6-(1,3-dihydroxy-5-methyl-4,5-dihydroisoindol-2-yl)hexanoic acid?
6-(1,3-dihydroxy-5-methyl-4,5-dihydroisoindol-2-yl)hexanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dihydroxy-5-methyl-4,5-dihydroisoindol-2-yl)hexanoic acid is sourced from PubChem (CID 54376072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).