3-hydroxy-5,5,8,8-tetramethylnaphthalene-2-carboxylic acid

C15H18O3 — CID 140993350

IUPAC3-hydroxy-5,5,8,8-tetramethylnaphthalene-2-carboxylic acid
SMILESCC1(C)C=CC(C)(C)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C15H18O3/c1-14(2)5-6-15(3,4)11-8-12(16)9(13(17)18)7-10(11)14/h5-8,16H,1-4H3,(H,17,18)
InChIKeyIBOUKGXCESREHS-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.22
Rot. Bonds1

About 3-hydroxy-5,5,8,8-tetramethylnaphthalene-2-carboxylic acid

3-hydroxy-5,5,8,8-tetramethylnaphthalene-2-carboxylic acid (PubChem CID 140993350) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-hydroxy-5,5,8,8-tetramethylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-5,5,8,8-tetramethylnaphthalene-2-carboxylic acid
PubChem CID140993350
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name3-hydroxy-5,5,8,8-tetramethylnaphthalene-2-carboxylic acid
SMILESCC1(C)C=CC(C)(C)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C15H18O3/c1-14(2)5-6-15(3,4)11-8-12(16)9(13(17)18)7-10(11)14/h5-8,16H,1-4H3,(H,17,18)
InChIKeyIBOUKGXCESREHS-UHFFFAOYSA-N
XLogP3.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5,8,8-tetramethylnaphthalene-2-carboxylic acid?
The IUPAC name of 3-hydroxy-5,5,8,8-tetramethylnaphthalene-2-carboxylic acid (CID 140993350) is 3-hydroxy-5,5,8,8-tetramethylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-5,5,8,8-tetramethylnaphthalene-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-5,5,8,8-tetramethylnaphthalene-2-carboxylic acid is CC1(C)C=CC(C)(C)c2cc(C(=O)O)c(O)cc21.
What is the InChIKey of 3-hydroxy-5,5,8,8-tetramethylnaphthalene-2-carboxylic acid?
The InChIKey is IBOUKGXCESREHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-14(2)5-6-15(3,4)11-8-12(16)9(13(17)18)7-10(11)14/h5-8,16H,1-4H3,(H,17,18).
What are the key properties of 3-hydroxy-5,5,8,8-tetramethylnaphthalene-2-carboxylic acid?
3-hydroxy-5,5,8,8-tetramethylnaphthalene-2-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5,8,8-tetramethylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 140993350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).