3-(2,7-dihydroxynaphthalen-1-yl)-2-methylpropanoic acid

C14H14O4 — CID 117367475

IUPAC3-(2,7-dihydroxynaphthalen-1-yl)-2-methylpropanoic acid
SMILESCC(Cc1c(O)ccc2ccc(O)cc12)C(=O)O
InChIInChI=1S/C14H14O4/c1-8(14(17)18)6-12-11-7-10(15)4-2-9(11)3-5-13(12)16/h2-5,7-8,15-16H,6H2,1H3,(H,17,18)
InChIKeyAJJSSQRQTANNSF-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.51
Rot. Bonds3

About 3-(2,7-dihydroxynaphthalen-1-yl)-2-methylpropanoic acid

3-(2,7-dihydroxynaphthalen-1-yl)-2-methylpropanoic acid (PubChem CID 117367475) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-(2,7-dihydroxynaphthalen-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,7-dihydroxynaphthalen-1-yl)-2-methylpropanoic acid
PubChem CID117367475
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name3-(2,7-dihydroxynaphthalen-1-yl)-2-methylpropanoic acid
SMILESCC(Cc1c(O)ccc2ccc(O)cc12)C(=O)O
InChIInChI=1S/C14H14O4/c1-8(14(17)18)6-12-11-7-10(15)4-2-9(11)3-5-13(12)16/h2-5,7-8,15-16H,6H2,1H3,(H,17,18)
InChIKeyAJJSSQRQTANNSF-UHFFFAOYSA-N
XLogP2.51
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-diethoxyphosphoryl-3-(2,7-dihydroxynaphthalen-1-yl)propanoic acid
CID 10875303
2-(2,7-dihydroxynaphthalen-1-yl)propanoic acid
CID 117335936
3-(6-hydroxynaphthalen-2-yl)-2-methylpropanoic acid
CID 174589043
3-(2-bromo-6-hydroxyphenyl)-2-methylpropanoic acid
CID 84738183
(2S)-2-(7-hydroxynaphthalen-1-yl)propanoic acid
CID 124560296
3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117399286
3-(2-bromo-6-fluoro-3-hydroxyphenyl)-2-methylpropanoic acid
CID 84811125
3-(2-fluoro-3-hydroxy-6-methoxyphenyl)-2-methylpropanoic acid
CID 84792120
1-(2,7-dihydroxynaphthalen-1-yl)naphthalene-2,7-diol
CID 11415880
3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid
CID 117400516
1-phenylnaphthalene-2,7-diol
CID 118054370
3-(2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117307764

Frequently Asked Questions

What is the IUPAC name of 3-(2,7-dihydroxynaphthalen-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(2,7-dihydroxynaphthalen-1-yl)-2-methylpropanoic acid (CID 117367475) is 3-(2,7-dihydroxynaphthalen-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,7-dihydroxynaphthalen-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,7-dihydroxynaphthalen-1-yl)-2-methylpropanoic acid is CC(Cc1c(O)ccc2ccc(O)cc12)C(=O)O.
What is the InChIKey of 3-(2,7-dihydroxynaphthalen-1-yl)-2-methylpropanoic acid?
The InChIKey is AJJSSQRQTANNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-8(14(17)18)6-12-11-7-10(15)4-2-9(11)3-5-13(12)16/h2-5,7-8,15-16H,6H2,1H3,(H,17,18).
What are the key properties of 3-(2,7-dihydroxynaphthalen-1-yl)-2-methylpropanoic acid?
3-(2,7-dihydroxynaphthalen-1-yl)-2-methylpropanoic acid has a molecular weight of 246.26 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,7-dihydroxynaphthalen-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117367475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).