2,6-dimethylnaphthalene;6-formylnaphthalene-2-carboxylic acid;6-(hydroxymethyl)naphthalene-2-carboxylic acid;6-methylnaphthalene-2-carbaldehyde;6-methylnaphthalene-2-carboxylic acid;(6-methylnaphthalen-2-yl)methanol;naphthalene-2,6-dicarboxylic acid

C84H70O14 — CID 173237128

IUPAC2,6-dimethylnaphthalene;6-formylnaphthalene-2-carboxylic acid;6-(hydroxymethyl)naphthalene-2-carboxylic acid;6-methylnaphthalene-2-carbaldehyde;6-methylnaphthalene-2-carboxylic acid;(6-methylnaphthalen-2-yl)methanol;naphthalene-2,6-dicarboxylic acid
SMILESCc1ccc2cc(C(=O)O)ccc2c1.Cc1ccc2cc(C)ccc2c1.Cc1ccc2cc(C=O)ccc2c1.Cc1ccc2cc(CO)ccc2c1.O=C(O)c1ccc2cc(C(=O)O)ccc2c1.O=C(O)c1ccc2cc(CO)ccc2c1.O=Cc1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C12H8O4.C12H10O3.C12H8O3.C12H10O2.C12H12O.C12H10O.C12H12/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9;2*13-7-8-1-2-10-6-11(12(14)15)4-3-9(10)5-8;1-8-2-3-10-7-11(12(13)14)5-4-9(10)6-8;2*1-9-2-4-12-7-10(8-13)3-5-11(12)6-9;1-9-3-5-12-8-10(2)4-6-11(12)7-9/h1-6H,(H,13,14)(H,15,16);1-6,13H,7H2,(H,14,15);1-7H,(H,14,15);2-7H,1H3,(H,13,14);2-7,13H,8H2,1H3;2-8H,1H3;3-8H,1-2H3
InChIKeyTYIGXOKCUAKMAB-UHFFFAOYSA-N
MW1303.47 g/mol
LogP18.52
Rot. Bonds9

About 2,6-dimethylnaphthalene;6-formylnaphthalene-2-carboxylic acid;6-(hydroxymethyl)naphthalene-2-carboxylic acid;6-methylnaphthalene-2-carbaldehyde;6-methylnaphthalene-2-carboxylic acid;(6-methylnaphthalen-2-yl)methanol;naphthalene-2,6-dicarboxylic acid

2,6-dimethylnaphthalene;6-formylnaphthalene-2-carboxylic acid;6-(hydroxymethyl)naphthalene-2-carboxylic acid;6-methylnaphthalene-2-carbaldehyde;6-methylnaphthalene-2-carboxylic acid;(6-methylnaphthalen-2-yl)methanol;naphthalene-2,6-dicarboxylic acid (PubChem CID 173237128) has the molecular formula C84H70O14 and a molecular weight of 1303.47 g/mol. Its IUPAC name is 2,6-dimethylnaphthalene;6-formylnaphthalene-2-carboxylic acid;6-(hydroxymethyl)naphthalene-2-carboxylic acid;6-methylnaphthalene-2-carbaldehyde;6-methylnaphthalene-2-carboxylic acid;(6-methylnaphthalen-2-yl)methanol;naphthalene-2,6-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dimethylnaphthalene;6-formylnaphthalene-2-carboxylic acid;6-(hydroxymethyl)naphthalene-2-carboxylic acid;6-methylnaphthalene-2-carbaldehyde;6-methylnaphthalene-2-carboxylic acid;(6-methylnaphthalen-2-yl)methanol;naphthalene-2,6-dicarboxylic acid
PubChem CID173237128
Molecular FormulaC84H70O14
Molecular Weight1303.47 g/mol
Exact Mass1302.48
IUPAC Name2,6-dimethylnaphthalene;6-formylnaphthalene-2-carboxylic acid;6-(hydroxymethyl)naphthalene-2-carboxylic acid;6-methylnaphthalene-2-carbaldehyde;6-methylnaphthalene-2-carboxylic acid;(6-methylnaphthalen-2-yl)methanol;naphthalene-2,6-dicarboxylic acid
SMILESCc1ccc2cc(C(=O)O)ccc2c1.Cc1ccc2cc(C)ccc2c1.Cc1ccc2cc(C=O)ccc2c1.Cc1ccc2cc(CO)ccc2c1.O=C(O)c1ccc2cc(C(=O)O)ccc2c1.O=C(O)c1ccc2cc(CO)ccc2c1.O=Cc1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C12H8O4.C12H10O3.C12H8O3.C12H10O2.C12H12O.C12H10O.C12H12/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9;2*13-7-8-1-2-10-6-11(12(14)15)4-3-9(10)5-8;1-8-2-3-10-7-11(12(13)14)5-4-9(10)6-8;2*1-9-2-4-12-7-10(8-13)3-5-11(12)6-9;1-9-3-5-12-8-10(2)4-6-11(12)7-9/h1-6H,(H,13,14)(H,15,16);1-6,13H,7H2,(H,14,15);1-7H,(H,14,15);2-7H,1H3,(H,13,14);2-7,13H,8H2,1H3;2-8H,1H3;3-8H,1-2H3
InChIKeyTYIGXOKCUAKMAB-UHFFFAOYSA-N
XLogP18.52
TPSA261.10 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.47
LogP ≤ 518.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,6-dimethylnaphthalene;6-formylnaphthalene-2-carboxylic acid;6-(hydroxymethyl)naphthalene-2-carboxylic acid;6-methylnaphthalene-2-carbaldehyde;6-methylnaphthalene-2-carboxylic acid;(6-methylnaphthalen-2-yl)methanol;naphthalene-2,6-dicarboxylic acid with MolForge

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Related Compounds

4-methylbenzoic acid;naphthalene-2-carbaldehyde
CID 88811859
6-methylnaphthalene-2-carbaldehyde
CID 6452268
6-methylanthracene-2-carbaldehyde
CID 156805593
1-methyl-3-(methylamino)isoquinoline-6-carbaldehyde;1-methyl-3-(methylamino)isoquinoline-6-carboxylic acid;N,1,6-trimethylisoquinolin-3-amine
CID 91319135
4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene
CID 20553533
2-(6-methylnaphthalen-2-yl)-2-oxoacetaldehyde
CID 15032601
2-(6-methylnaphthalen-2-yl)acetic acid
CID 13199360
6-benzoylnaphthalene-2-carbaldehyde
CID 160521224
dichloromethane;4-methylbenzaldehyde;(4-methylphenyl)methanol
CID 160602999
6-(4-hydroxybutyl)naphthalene-2-carbaldehyde
CID 126699498
CID 67200510
CID 67200510
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylnaphthalene;6-formylnaphthalene-2-carboxylic acid;6-(hydroxymethyl)naphthalene-2-carboxylic acid;6-methylnaphthalene-2-carbaldehyde;6-methylnaphthalene-2-carboxylic acid;(6-methylnaphthalen-2-yl)methanol;naphthalene-2,6-dicarboxylic acid?
The IUPAC name of 2,6-dimethylnaphthalene;6-formylnaphthalene-2-carboxylic acid;6-(hydroxymethyl)naphthalene-2-carboxylic acid;6-methylnaphthalene-2-carbaldehyde;6-methylnaphthalene-2-carboxylic acid;(6-methylnaphthalen-2-yl)methanol;naphthalene-2,6-dicarboxylic acid (CID 173237128) is 2,6-dimethylnaphthalene;6-formylnaphthalene-2-carboxylic acid;6-(hydroxymethyl)naphthalene-2-carboxylic acid;6-methylnaphthalene-2-carbaldehyde;6-methylnaphthalene-2-carboxylic acid;(6-methylnaphthalen-2-yl)methanol;naphthalene-2,6-dicarboxylic acid.
What is the SMILES notation for 2,6-dimethylnaphthalene;6-formylnaphthalene-2-carboxylic acid;6-(hydroxymethyl)naphthalene-2-carboxylic acid;6-methylnaphthalene-2-carbaldehyde;6-methylnaphthalene-2-carboxylic acid;(6-methylnaphthalen-2-yl)methanol;naphthalene-2,6-dicarboxylic acid?
The canonical SMILES for 2,6-dimethylnaphthalene;6-formylnaphthalene-2-carboxylic acid;6-(hydroxymethyl)naphthalene-2-carboxylic acid;6-methylnaphthalene-2-carbaldehyde;6-methylnaphthalene-2-carboxylic acid;(6-methylnaphthalen-2-yl)methanol;naphthalene-2,6-dicarboxylic acid is Cc1ccc2cc(C(=O)O)ccc2c1.Cc1ccc2cc(C)ccc2c1.Cc1ccc2cc(C=O)ccc2c1.Cc1ccc2cc(CO)ccc2c1.O=C(O)c1ccc2cc(C(=O)O)ccc2c1.O=C(O)c1ccc2cc(CO)ccc2c1.O=Cc1ccc2cc(C(=O)O)ccc2c1.
What is the InChIKey of 2,6-dimethylnaphthalene;6-formylnaphthalene-2-carboxylic acid;6-(hydroxymethyl)naphthalene-2-carboxylic acid;6-methylnaphthalene-2-carbaldehyde;6-methylnaphthalene-2-carboxylic acid;(6-methylnaphthalen-2-yl)methanol;naphthalene-2,6-dicarboxylic acid?
The InChIKey is TYIGXOKCUAKMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4.C12H10O3.C12H8O3.C12H10O2.C12H12O.C12H10O.C12H12/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9;2*13-7-8-1-2-10-6-11(12(14)15)4-3-9(10)5-8;1-8-2-3-10-7-11(12(13)14)5-4-9(10)6-8;2*1-9-2-4-12-7-10(8-13)3-5-11(12)6-9;1-9-3-5-12-8-10(2)4-6-11(12)7-9/h1-6H,(H,13,14)(H,15,16);1-6,13H,7H2,(H,14,15);1-7H,(H,14,15);2-7H,1H3,(H,13,14);2-7,13H,8H2,1H3;2-8H,1H3;3-8H,1-2H3.
What are the key properties of 2,6-dimethylnaphthalene;6-formylnaphthalene-2-carboxylic acid;6-(hydroxymethyl)naphthalene-2-carboxylic acid;6-methylnaphthalene-2-carbaldehyde;6-methylnaphthalene-2-carboxylic acid;(6-methylnaphthalen-2-yl)methanol;naphthalene-2,6-dicarboxylic acid?
2,6-dimethylnaphthalene;6-formylnaphthalene-2-carboxylic acid;6-(hydroxymethyl)naphthalene-2-carboxylic acid;6-methylnaphthalene-2-carbaldehyde;6-methylnaphthalene-2-carboxylic acid;(6-methylnaphthalen-2-yl)methanol;naphthalene-2,6-dicarboxylic acid has a molecular weight of 1303.47 g/mol, XLogP of 18.52, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylnaphthalene;6-formylnaphthalene-2-carboxylic acid;6-(hydroxymethyl)naphthalene-2-carboxylic acid;6-methylnaphthalene-2-carbaldehyde;6-methylnaphthalene-2-carboxylic acid;(6-methylnaphthalen-2-yl)methanol;naphthalene-2,6-dicarboxylic acid is sourced from PubChem (CID 173237128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).