3,4-dihydroxy-4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)butanoic acid

C14H16O5 — CID 171878413

IUPAC3,4-dihydroxy-4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1ccc2c(c1)C(=O)CCC2
InChIInChI=1S/C14H16O5/c15-11-3-1-2-8-4-5-9(6-10(8)11)14(19)12(16)7-13(17)18/h4-6,12,14,16,19H,1-3,7H2,(H,17,18)
InChIKeyJYDPNKDEILWWRG-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.07
Rot. Bonds4

About 3,4-dihydroxy-4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)butanoic acid

3,4-dihydroxy-4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)butanoic acid (PubChem CID 171878413) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)butanoic acid
PubChem CID171878413
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name3,4-dihydroxy-4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1ccc2c(c1)C(=O)CCC2
InChIInChI=1S/C14H16O5/c15-11-3-1-2-8-4-5-9(6-10(8)11)14(19)12(16)7-13(17)18/h4-6,12,14,16,19H,1-3,7H2,(H,17,18)
InChIKeyJYDPNKDEILWWRG-UHFFFAOYSA-N
XLogP1.07
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3,4-dihydroxy-4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid
CID 171877869
S-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate
CID 170822672
2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propanenitrile
CID 171870968
3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoic acid
CID 171878420
6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one
CID 171881450
3,4-dihydroxy-4-(1-oxo-3H-2-benzofuran-5-yl)butanoic acid
CID 171877867
ethane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid
CID 143844110
3-hydroxy-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 82366719
3-(cyclopropylamino)-4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxybutanoic acid
CID 82348854
7-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 4520936
4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877281
3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid
CID 171878501

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)butanoic acid (CID 171878413) is 3,4-dihydroxy-4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)butanoic acid is O=C(O)CC(O)C(O)c1ccc2c(c1)C(=O)CCC2.
What is the InChIKey of 3,4-dihydroxy-4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)butanoic acid?
The InChIKey is JYDPNKDEILWWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c15-11-3-1-2-8-4-5-9(6-10(8)11)14(19)12(16)7-13(17)18/h4-6,12,14,16,19H,1-3,7H2,(H,17,18).
What are the key properties of 3,4-dihydroxy-4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)butanoic acid?
3,4-dihydroxy-4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)butanoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.07, 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-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)butanoic acid is sourced from PubChem (CID 171878413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).