3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoic acid

C17H14O5 — CID 14142365

IUPAC3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoic acid
SMILESO=C(O)CCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIInChI=1S/C17H14O5/c18-12-3-1-2-10-8-11-5-4-9(6-7-13(19)20)16(21)15(11)17(22)14(10)12/h1-5,18,21H,6-8H2,(H,19,20)
InChIKeyABBWIVYVXSNIFS-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.25
Rot. Bonds3

About 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoic acid

3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoic acid (PubChem CID 14142365) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoic acid
PubChem CID14142365
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoic acid
SMILESO=C(O)CCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIInChI=1S/C17H14O5/c18-12-3-1-2-10-8-11-5-4-9(6-7-13(19)20)16(21)15(11)17(22)14(10)12/h1-5,18,21H,6-8H2,(H,19,20)
InChIKeyABBWIVYVXSNIFS-UHFFFAOYSA-N
XLogP2.25
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoic acid?
The IUPAC name of 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoic acid (CID 14142365) is 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoic acid.
What is the SMILES notation for 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoic acid?
The canonical SMILES for 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoic acid is O=C(O)CCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2.
What is the InChIKey of 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoic acid?
The InChIKey is ABBWIVYVXSNIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c18-12-3-1-2-10-8-11-5-4-9(6-7-13(19)20)16(21)15(11)17(22)14(10)12/h1-5,18,21H,6-8H2,(H,19,20).
What are the key properties of 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoic acid?
3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoic acid has a molecular weight of 298.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoic acid is sourced from PubChem (CID 14142365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).