3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid

C13H14O5 — CID 171877869

IUPAC3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1ccc2c(c1)CCC2=O
InChIInChI=1S/C13H14O5/c14-10-4-2-7-5-8(1-3-9(7)10)13(18)11(15)6-12(16)17/h1,3,5,11,13,15,18H,2,4,6H2,(H,16,17)
InChIKeyLVUIIRPKMVWGFW-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.68
Rot. Bonds4

About 3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid

3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid (PubChem CID 171877869) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid
PubChem CID171877869
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1ccc2c(c1)CCC2=O
InChIInChI=1S/C13H14O5/c14-10-4-2-7-5-8(1-3-9(7)10)13(18)11(15)6-12(16)17/h1,3,5,11,13,15,18H,2,4,6H2,(H,16,17)
InChIKeyLVUIIRPKMVWGFW-UHFFFAOYSA-N
XLogP0.68
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid (CID 171877869) is 3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid is O=C(O)CC(O)C(O)c1ccc2c(c1)CCC2=O.
What is the InChIKey of 3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid?
The InChIKey is LVUIIRPKMVWGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c14-10-4-2-7-5-8(1-3-9(7)10)13(18)11(15)6-12(16)17/h1,3,5,11,13,15,18H,2,4,6H2,(H,16,17).
What are the key properties of 3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid?
3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid has a molecular weight of 250.25 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid is sourced from PubChem (CID 171877869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).