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

C14H16O5 — CID 171878420

IUPAC3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1ccc2c(c1)CCC(=O)C2
InChIInChI=1S/C14H16O5/c15-11-4-3-8-5-10(2-1-9(8)6-11)14(19)12(16)7-13(17)18/h1-2,5,12,14,16,19H,3-4,6-7H2,(H,17,18)
InChIKeyXFHUSLGJISXFLG-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.61
Rot. Bonds4

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

3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoic acid (PubChem CID 171878420) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoic acid
PubChem CID171878420
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1ccc2c(c1)CCC(=O)C2
InChIInChI=1S/C14H16O5/c15-11-4-3-8-5-10(2-1-9(8)6-11)14(19)12(16)7-13(17)18/h1-2,5,12,14,16,19H,3-4,6-7H2,(H,17,18)
InChIKeyXFHUSLGJISXFLG-UHFFFAOYSA-N
XLogP0.61
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 ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoate
CID 171898127
S-[2,3-dihydroxy-3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate
CID 170822679
3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid
CID 171877869
3,4-dihydroxy-4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)butanoic acid
CID 171878413
benzyl N-[3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butyl]carbamate
CID 171889170
3,4-dihydroxy-4-(1-oxo-3H-2-benzofuran-5-yl)butanoic acid
CID 171877867
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)propyl]carbamate
CID 170834918
3-hydroxy-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 82366719
3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid
CID 171877534
4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877281
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide
CID 170829578
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821454

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoic acid (CID 171878420) is 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoic acid is O=C(O)CC(O)C(O)c1ccc2c(c1)CCC(=O)C2.
What is the InChIKey of 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoic acid?
The InChIKey is XFHUSLGJISXFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c15-11-4-3-8-5-10(2-1-9(8)6-11)14(19)12(16)7-13(17)18/h1-2,5,12,14,16,19H,3-4,6-7H2,(H,17,18).
What are the key properties of 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoic acid?
3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.61, 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-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoic acid is sourced from PubChem (CID 171878420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).