6-methylnaphthalene-1-carboxylic acid;6-methylnaphthalene-2-carboxylic acid;7-methylnaphthalene-2-carboxylic acid

C36H30O6 — CID 159162077

IUPAC6-methylnaphthalene-1-carboxylic acid;6-methylnaphthalene-2-carboxylic acid;7-methylnaphthalene-2-carboxylic acid
SMILESCc1ccc2c(C(=O)O)cccc2c1.Cc1ccc2cc(C(=O)O)ccc2c1.Cc1ccc2ccc(C(=O)O)cc2c1
InChIInChI=1S/3C12H10O2/c1-8-2-3-10-7-11(12(13)14)5-4-9(10)6-8;1-8-2-3-9-4-5-10(12(13)14)7-11(9)6-8;1-8-5-6-10-9(7-8)3-2-4-11(10)12(13)14/h3*2-7H,1H3,(H,13,14)
InChIKeyKKPMZIJWZFWHRO-UHFFFAOYSA-N
MW558.63 g/mol
LogP8.54
Rot. Bonds3

About 6-methylnaphthalene-1-carboxylic acid;6-methylnaphthalene-2-carboxylic acid;7-methylnaphthalene-2-carboxylic acid

6-methylnaphthalene-1-carboxylic acid;6-methylnaphthalene-2-carboxylic acid;7-methylnaphthalene-2-carboxylic acid (PubChem CID 159162077) has the molecular formula C36H30O6 and a molecular weight of 558.63 g/mol. Its IUPAC name is 6-methylnaphthalene-1-carboxylic acid;6-methylnaphthalene-2-carboxylic acid;7-methylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-methylnaphthalene-1-carboxylic acid;6-methylnaphthalene-2-carboxylic acid;7-methylnaphthalene-2-carboxylic acid
PubChem CID159162077
Molecular FormulaC36H30O6
Molecular Weight558.63 g/mol
Exact Mass558.20
IUPAC Name6-methylnaphthalene-1-carboxylic acid;6-methylnaphthalene-2-carboxylic acid;7-methylnaphthalene-2-carboxylic acid
SMILESCc1ccc2c(C(=O)O)cccc2c1.Cc1ccc2cc(C(=O)O)ccc2c1.Cc1ccc2ccc(C(=O)O)cc2c1
InChIInChI=1S/3C12H10O2/c1-8-2-3-10-7-11(12(13)14)5-4-9(10)6-8;1-8-2-3-9-4-5-10(12(13)14)7-11(9)6-8;1-8-5-6-10-9(7-8)3-2-4-11(10)12(13)14/h3*2-7H,1H3,(H,13,14)
InChIKeyKKPMZIJWZFWHRO-UHFFFAOYSA-N
XLogP8.54
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-methylnaphthalen-1-yl)ethanone
CID 15563484
naphthalene-2-carboxylic acid
CID 175967775
4-(6-methylnaphthalen-1-yl)benzoic acid
CID 139920032
cadmium(2+);bis(6-methylnaphthalene-1-carboxylate)
CID 22604879
hexacene-2-carboxylic acid
CID 87430666
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
2-methyl-3-(6-methylnaphthalen-1-yl)-3-oxopropanoic acid
CID 70479628
(6-methylnaphthalen-1-yl) 6-methylnaphthalene-2-carboxylate
CID 21292340
formaldehyde;naphthalene-2-carboxylic acid
CID 86738660
5-(6-carboxynaphthalen-2-yl)oxynaphthalene-1-carboxylic acid
CID 157171420
naphthalene-2,7-dicarboxylic acid;hydrobromide
CID 175255726
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806

Frequently Asked Questions

What is the IUPAC name of 6-methylnaphthalene-1-carboxylic acid;6-methylnaphthalene-2-carboxylic acid;7-methylnaphthalene-2-carboxylic acid?
The IUPAC name of 6-methylnaphthalene-1-carboxylic acid;6-methylnaphthalene-2-carboxylic acid;7-methylnaphthalene-2-carboxylic acid (CID 159162077) is 6-methylnaphthalene-1-carboxylic acid;6-methylnaphthalene-2-carboxylic acid;7-methylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-methylnaphthalene-1-carboxylic acid;6-methylnaphthalene-2-carboxylic acid;7-methylnaphthalene-2-carboxylic acid?
The canonical SMILES for 6-methylnaphthalene-1-carboxylic acid;6-methylnaphthalene-2-carboxylic acid;7-methylnaphthalene-2-carboxylic acid is Cc1ccc2c(C(=O)O)cccc2c1.Cc1ccc2cc(C(=O)O)ccc2c1.Cc1ccc2ccc(C(=O)O)cc2c1.
What is the InChIKey of 6-methylnaphthalene-1-carboxylic acid;6-methylnaphthalene-2-carboxylic acid;7-methylnaphthalene-2-carboxylic acid?
The InChIKey is KKPMZIJWZFWHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H10O2/c1-8-2-3-10-7-11(12(13)14)5-4-9(10)6-8;1-8-2-3-9-4-5-10(12(13)14)7-11(9)6-8;1-8-5-6-10-9(7-8)3-2-4-11(10)12(13)14/h3*2-7H,1H3,(H,13,14).
What are the key properties of 6-methylnaphthalene-1-carboxylic acid;6-methylnaphthalene-2-carboxylic acid;7-methylnaphthalene-2-carboxylic acid?
6-methylnaphthalene-1-carboxylic acid;6-methylnaphthalene-2-carboxylic acid;7-methylnaphthalene-2-carboxylic acid has a molecular weight of 558.63 g/mol, XLogP of 8.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylnaphthalene-1-carboxylic acid;6-methylnaphthalene-2-carboxylic acid;7-methylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 159162077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).