3,4,5,6-tetramethylnaphthalene-2-carboxylic acid

C15H16O2 — CID 142668958

IUPAC3,4,5,6-tetramethylnaphthalene-2-carboxylic acid
SMILESCc1ccc2cc(C(=O)O)c(C)c(C)c2c1C
InChIInChI=1S/C15H16O2/c1-8-5-6-12-7-13(15(16)17)10(3)11(4)14(12)9(8)2/h5-7H,1-4H3,(H,16,17)
InChIKeyUNZZSOPAHIRKFJ-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.77
Rot. Bonds1

About 3,4,5,6-tetramethylnaphthalene-2-carboxylic acid

3,4,5,6-tetramethylnaphthalene-2-carboxylic acid (PubChem CID 142668958) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3,4,5,6-tetramethylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5,6-tetramethylnaphthalene-2-carboxylic acid
PubChem CID142668958
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name3,4,5,6-tetramethylnaphthalene-2-carboxylic acid
SMILESCc1ccc2cc(C(=O)O)c(C)c(C)c2c1C
InChIInChI=1S/C15H16O2/c1-8-5-6-12-7-13(15(16)17)10(3)11(4)14(12)9(8)2/h5-7H,1-4H3,(H,16,17)
InChIKeyUNZZSOPAHIRKFJ-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

6-hydroxy-3,4,5-trimethylnaphthalene-2-carboxylic acid
CID 155685907
6-hydroxy-3,4,5,7-tetramethylnaphthalene-2-carboxylic acid
CID 155685922
3,4-dimethylnaphthalene-2-carboxylic acid
CID 163849681
2,3-dimethylterephthalic acid
CID 158313107
3-iodyl-4,5-dimethylnaphthalene-2-carboxylic acid
CID 23357807
1,8-dimethylnaphthalene-2-carboxylic acid
CID 115057529
4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid
CID 174519549
2-bromo-3,4-dimethylbenzoic acid
CID 20520739
3,4-dihydroxy-5-methylnaphthalene-2-carboxylic acid
CID 130295389
3-fluoro-2,4,5-trimethylbenzoic acid
CID 21472508
2-fluoro-3,4-dimethylbenzoic acid
CID 58240541
CID 162313209
CID 162313209

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetramethylnaphthalene-2-carboxylic acid?
The IUPAC name of 3,4,5,6-tetramethylnaphthalene-2-carboxylic acid (CID 142668958) is 3,4,5,6-tetramethylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 3,4,5,6-tetramethylnaphthalene-2-carboxylic acid?
The canonical SMILES for 3,4,5,6-tetramethylnaphthalene-2-carboxylic acid is Cc1ccc2cc(C(=O)O)c(C)c(C)c2c1C.
What is the InChIKey of 3,4,5,6-tetramethylnaphthalene-2-carboxylic acid?
The InChIKey is UNZZSOPAHIRKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-8-5-6-12-7-13(15(16)17)10(3)11(4)14(12)9(8)2/h5-7H,1-4H3,(H,16,17).
What are the key properties of 3,4,5,6-tetramethylnaphthalene-2-carboxylic acid?
3,4,5,6-tetramethylnaphthalene-2-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetramethylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 142668958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).