3,4-dihydroxy-4-(3H-inden-4-yl)butanoic acid

C13H14O4 — CID 171877823

IUPAC3,4-dihydroxy-4-(3H-inden-4-yl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1cccc2c1CC=C2
InChIInChI=1S/C13H14O4/c14-11(7-12(15)16)13(17)10-6-2-4-8-3-1-5-9(8)10/h1-4,6,11,13-14,17H,5,7H2,(H,15,16)
InChIKeyGFTWDGDAYHXXPO-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.12
Rot. Bonds4

About 3,4-dihydroxy-4-(3H-inden-4-yl)butanoic acid

3,4-dihydroxy-4-(3H-inden-4-yl)butanoic acid (PubChem CID 171877823) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(3H-inden-4-yl)butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-(3H-inden-4-yl)butanoic acid
PubChem CID171877823
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name3,4-dihydroxy-4-(3H-inden-4-yl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1cccc2c1CC=C2
InChIInChI=1S/C13H14O4/c14-11(7-12(15)16)13(17)10-6-2-4-8-3-1-5-9(8)10/h1-4,6,11,13-14,17H,5,7H2,(H,15,16)
InChIKeyGFTWDGDAYHXXPO-UHFFFAOYSA-N
XLogP1.12
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dimethylphenyl)-3,4-dihydroxybutanoic acid
CID 171877230
4-(2,3-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171877250
4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid
CID 171878688
4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877208
4-(2-ethenylphenyl)-3,4-dihydroxybutanoic acid
CID 171877228
3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-7-yl)butanoic acid
CID 171877907
3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 171878259
3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid
CID 171877534
3,4-dihydroxy-4-[2-(1H-pyrazol-5-yl)phenyl]butanoic acid
CID 171878434
4-(2-bromo-4-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878756
4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877657
4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877449

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(3H-inden-4-yl)butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-(3H-inden-4-yl)butanoic acid (CID 171877823) is 3,4-dihydroxy-4-(3H-inden-4-yl)butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-(3H-inden-4-yl)butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-(3H-inden-4-yl)butanoic acid is O=C(O)CC(O)C(O)c1cccc2c1CC=C2.
What is the InChIKey of 3,4-dihydroxy-4-(3H-inden-4-yl)butanoic acid?
The InChIKey is GFTWDGDAYHXXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c14-11(7-12(15)16)13(17)10-6-2-4-8-3-1-5-9(8)10/h1-4,6,11,13-14,17H,5,7H2,(H,15,16).
What are the key properties of 3,4-dihydroxy-4-(3H-inden-4-yl)butanoic acid?
3,4-dihydroxy-4-(3H-inden-4-yl)butanoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(3H-inden-4-yl)butanoic acid is sourced from PubChem (CID 171877823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).