4-(2-methylbut-3-yn-2-yloxy)naphthalene-1-carboxylic acid

C16H14O3 — CID 114088668

IUPAC4-(2-methylbut-3-yn-2-yloxy)naphthalene-1-carboxylic acid
SMILESC#CC(C)(C)Oc1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C16H14O3/c1-4-16(2,3)19-14-10-9-13(15(17)18)11-7-5-6-8-12(11)14/h1,5-10H,2-3H3,(H,17,18)
InChIKeyLVILPTUEAUYPIX-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.33
Rot. Bonds3

About 4-(2-methylbut-3-yn-2-yloxy)naphthalene-1-carboxylic acid

4-(2-methylbut-3-yn-2-yloxy)naphthalene-1-carboxylic acid (PubChem CID 114088668) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-(2-methylbut-3-yn-2-yloxy)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylbut-3-yn-2-yloxy)naphthalene-1-carboxylic acid
PubChem CID114088668
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name4-(2-methylbut-3-yn-2-yloxy)naphthalene-1-carboxylic acid
SMILESC#CC(C)(C)Oc1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C16H14O3/c1-4-16(2,3)19-14-10-9-13(15(17)18)11-7-5-6-8-12(11)14/h1,5-10H,2-3H3,(H,17,18)
InChIKeyLVILPTUEAUYPIX-UHFFFAOYSA-N
XLogP3.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

naphthalene-1,4-dicarboxylic acid;vanadium
CID 175565757
2-(2-cyanopropan-2-yloxy)benzoic acid
CID 67285473
1-[4-methyl-2-(2-methylbut-3-yn-2-yloxy)phenyl]ethanone
CID 118066869
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
2-(2-methoxypropan-2-yl)benzoic acid
CID 117111487
4-(1-methoxypropan-2-yloxy)naphthalene-1-carboxylic acid
CID 114088665
5-cyanatonaphthalene-1-carboxylic acid
CID 139949413
4-(4-methoxynaphthalen-1-yl)-2,2,3,3-tetramethyl-4-oxobutanoic acid
CID 18323583
1-(2-hydroxy-2-methylpropoxy)naphthalene-2-carboxylic acid
CID 61379131
1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid
CID 63464162
4-(3-cyanophenoxy)naphthalene-1-carboxylic acid
CID 174753689
4-carboxynaphthalen-1-olate
CID 54707408

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbut-3-yn-2-yloxy)naphthalene-1-carboxylic acid?
The IUPAC name of 4-(2-methylbut-3-yn-2-yloxy)naphthalene-1-carboxylic acid (CID 114088668) is 4-(2-methylbut-3-yn-2-yloxy)naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-(2-methylbut-3-yn-2-yloxy)naphthalene-1-carboxylic acid?
The canonical SMILES for 4-(2-methylbut-3-yn-2-yloxy)naphthalene-1-carboxylic acid is C#CC(C)(C)Oc1ccc(C(=O)O)c2ccccc12.
What is the InChIKey of 4-(2-methylbut-3-yn-2-yloxy)naphthalene-1-carboxylic acid?
The InChIKey is LVILPTUEAUYPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-4-16(2,3)19-14-10-9-13(15(17)18)11-7-5-6-8-12(11)14/h1,5-10H,2-3H3,(H,17,18).
What are the key properties of 4-(2-methylbut-3-yn-2-yloxy)naphthalene-1-carboxylic acid?
4-(2-methylbut-3-yn-2-yloxy)naphthalene-1-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbut-3-yn-2-yloxy)naphthalene-1-carboxylic acid is sourced from PubChem (CID 114088668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).