6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid

C16H14O3 — CID 121005390

IUPAC6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid
SMILESCC(C)(O)C#Cc1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C16H14O3/c1-16(2,19)8-7-11-3-4-13-10-14(15(17)18)6-5-12(13)9-11/h3-6,9-10,19H,1-2H3,(H,17,18)
InChIKeyLGUXGUIVPCPBHX-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.66
Rot. Bonds1

About 6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid

6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid (PubChem CID 121005390) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid
PubChem CID121005390
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid
SMILESCC(C)(O)C#Cc1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C16H14O3/c1-16(2,19)8-7-11-3-4-13-10-14(15(17)18)6-5-12(13)9-11/h3-6,9-10,19H,1-2H3,(H,17,18)
InChIKeyLGUXGUIVPCPBHX-UHFFFAOYSA-N
XLogP2.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid
CID 132539761
1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one
CID 11107572
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
CID 67200510
CID 67200510
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
ethene;naphthalene-2,6-dicarboxylic acid
CID 66988682
magnesium;hydride;naphthalene-2,6-dicarboxylic acid
CID 173052863
4-(3-hydroxy-3-methylbut-1-ynyl)benzene-1,2-dicarbonitrile
CID 71347287
4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol
CID 103920568
naphthalene-2-carboxylic acid
CID 175967775
naphthalene-2,7-dicarboxylic acid;hydrobromide
CID 175255726
6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid
CID 176587058

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid?
The IUPAC name of 6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid (CID 121005390) is 6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid?
The canonical SMILES for 6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid is CC(C)(O)C#Cc1ccc2cc(C(=O)O)ccc2c1.
What is the InChIKey of 6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid?
The InChIKey is LGUXGUIVPCPBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-16(2,19)8-7-11-3-4-13-10-14(15(17)18)6-5-12(13)9-11/h3-6,9-10,19H,1-2H3,(H,17,18).
What are the key properties of 6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid?
6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 121005390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).