4-tert-butylnaphthalene-2,6-dicarboxylic acid

C16H16O4 — CID 23139718

IUPAC4-tert-butylnaphthalene-2,6-dicarboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc2ccc(C(=O)O)cc12
InChIInChI=1S/C16H16O4/c1-16(2,3)13-8-11(15(19)20)6-9-4-5-10(14(17)18)7-12(9)13/h4-8H,1-3H3,(H,17,18)(H,19,20)
InChIKeyLXZBXCWHADRMCY-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.53
Rot. Bonds2

About 4-tert-butylnaphthalene-2,6-dicarboxylic acid

4-tert-butylnaphthalene-2,6-dicarboxylic acid (PubChem CID 23139718) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-tert-butylnaphthalene-2,6-dicarboxylic acid.

Molecular Properties

Compound Name4-tert-butylnaphthalene-2,6-dicarboxylic acid
PubChem CID23139718
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name4-tert-butylnaphthalene-2,6-dicarboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc2ccc(C(=O)O)cc12
InChIInChI=1S/C16H16O4/c1-16(2,3)13-8-11(15(19)20)6-9-4-5-10(14(17)18)7-12(9)13/h4-8H,1-3H3,(H,17,18)(H,19,20)
InChIKeyLXZBXCWHADRMCY-UHFFFAOYSA-N
XLogP3.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

CID 101190839
CID 101190839
4-cyanonaphthalene-2,6-dicarboxylic acid
CID 132573257
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
naphthalene-2,7-dicarboxylic acid;hydrobromide
CID 175255726
magnesium;hydride;naphthalene-2,6-dicarboxylic acid
CID 173052863
3,5-ditert-butyl-4-propan-2-yloxybenzoic acid
CID 82552893
3,5-ditert-butyl-4-fluorobenzoic acid
CID 22925597
7-tert-butyl-1-methylindole-5-carboxylic acid
CID 83945585
6-hydroxy-8-propan-2-ylnaphthalene-2-carboxylic acid
CID 156581500

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylnaphthalene-2,6-dicarboxylic acid?
The IUPAC name of 4-tert-butylnaphthalene-2,6-dicarboxylic acid (CID 23139718) is 4-tert-butylnaphthalene-2,6-dicarboxylic acid.
What is the SMILES notation for 4-tert-butylnaphthalene-2,6-dicarboxylic acid?
The canonical SMILES for 4-tert-butylnaphthalene-2,6-dicarboxylic acid is CC(C)(C)c1cc(C(=O)O)cc2ccc(C(=O)O)cc12.
What is the InChIKey of 4-tert-butylnaphthalene-2,6-dicarboxylic acid?
The InChIKey is LXZBXCWHADRMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-16(2,3)13-8-11(15(19)20)6-9-4-5-10(14(17)18)7-12(9)13/h4-8H,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-tert-butylnaphthalene-2,6-dicarboxylic acid?
4-tert-butylnaphthalene-2,6-dicarboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylnaphthalene-2,6-dicarboxylic acid is sourced from PubChem (CID 23139718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).