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

C19H18O5 — CID 10087745

IUPAC2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIInChI=1S/C19H18O5/c1-9(2)14(19(23)24)12-7-6-11-8-10-4-3-5-13(20)15(10)18(22)16(11)17(12)21/h3-7,9,14,20-21H,8H2,1-2H3,(H,23,24)
InChIKeyCIGNAQIQIVNJSV-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.06
Rot. Bonds3

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

2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoic acid (PubChem CID 10087745) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoic acid
PubChem CID10087745
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIInChI=1S/C19H18O5/c1-9(2)14(19(23)24)12-7-6-11-8-10-4-3-5-13(20)15(10)18(22)16(11)17(12)21/h3-7,9,14,20-21H,8H2,1-2H3,(H,23,24)
InChIKeyCIGNAQIQIVNJSV-UHFFFAOYSA-N
XLogP3.06
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoic acid (CID 10087745) is 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2.
What is the InChIKey of 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoic acid?
The InChIKey is CIGNAQIQIVNJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-9(2)14(19(23)24)12-7-6-11-8-10-4-3-5-13(20)15(10)18(22)16(11)17(12)21/h3-7,9,14,20-21H,8H2,1-2H3,(H,23,24).
What are the key properties of 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoic acid?
2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoic acid has a molecular weight of 326.35 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 10087745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).