3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid

C15H20O3 — CID 117373977

IUPAC3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1c(O)ccc2c1CCCC2
InChIInChI=1S/C15H20O3/c1-15(2,9-13(17)18)14-11-6-4-3-5-10(11)7-8-12(14)16/h7-8,16H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyHYODXCDEYFJAAT-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.02
Rot. Bonds3

About 3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid

3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid (PubChem CID 117373977) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid
PubChem CID117373977
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1c(O)ccc2c1CCCC2
InChIInChI=1S/C15H20O3/c1-15(2,9-13(17)18)14-11-6-4-3-5-10(11)7-8-12(14)16/h7-8,16H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyHYODXCDEYFJAAT-UHFFFAOYSA-N
XLogP3.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid (CID 117373977) is 3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1c(O)ccc2c1CCCC2.
What is the InChIKey of 3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid?
The InChIKey is HYODXCDEYFJAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-15(2,9-13(17)18)14-11-6-4-3-5-10(11)7-8-12(14)16/h7-8,16H,3-6,9H2,1-2H3,(H,17,18).
What are the key properties of 3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid?
3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117373977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).