dimethyl naphthalene-2,6-dicarboxylate;1,3-dimethylnaphthalene-2,6-dicarboxylic acid

C28H24O8 — CID 159775814

IUPACdimethyl naphthalene-2,6-dicarboxylate;1,3-dimethylnaphthalene-2,6-dicarboxylic acid
SMILESCOC(=O)c1ccc2cc(C(=O)OC)ccc2c1.Cc1cc2cc(C(=O)O)ccc2c(C)c1C(=O)O
InChIInChI=1S/2C14H12O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11;1-7-5-10-6-9(13(15)16)3-4-11(10)8(2)12(7)14(17)18/h3-8H,1-2H3;3-6H,1-2H3,(H,15,16)(H,17,18)
InChIKeyNGSLSKLXAWTECC-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.27
Rot. Bonds4

About dimethyl naphthalene-2,6-dicarboxylate;1,3-dimethylnaphthalene-2,6-dicarboxylic acid

dimethyl naphthalene-2,6-dicarboxylate;1,3-dimethylnaphthalene-2,6-dicarboxylic acid (PubChem CID 159775814) has the molecular formula C28H24O8 and a molecular weight of 488.49 g/mol. Its IUPAC name is dimethyl naphthalene-2,6-dicarboxylate;1,3-dimethylnaphthalene-2,6-dicarboxylic acid.

Molecular Properties

Compound Namedimethyl naphthalene-2,6-dicarboxylate;1,3-dimethylnaphthalene-2,6-dicarboxylic acid
PubChem CID159775814
Molecular FormulaC28H24O8
Molecular Weight488.49 g/mol
Exact Mass488.15
IUPAC Namedimethyl naphthalene-2,6-dicarboxylate;1,3-dimethylnaphthalene-2,6-dicarboxylic acid
SMILESCOC(=O)c1ccc2cc(C(=O)OC)ccc2c1.Cc1cc2cc(C(=O)O)ccc2c(C)c1C(=O)O
InChIInChI=1S/2C14H12O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11;1-7-5-10-6-9(13(15)16)3-4-11(10)8(2)12(7)14(17)18/h3-8H,1-2H3;3-6H,1-2H3,(H,15,16)(H,17,18)
InChIKeyNGSLSKLXAWTECC-UHFFFAOYSA-N
XLogP5.27
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid
CID 144908401
CID 67391169
CID 67391169
6-methoxycarbonylnaphthalene-2-carboxylate
CID 3934911
ethane;methyl naphthalene-2-carboxylate
CID 143895262
5-hydroxy-7-methoxycarbonyl-8-methylnaphthalene-2-carboxylic acid
CID 154279183
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
potassium 6-methoxycarbonylnaphthalene-2-carboxylate
CID 146050692
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
CID 67200510
CID 67200510
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
6-carboxy-3-methoxycarbonylnaphthalen-2-olate
CID 71358294

Frequently Asked Questions

What is the IUPAC name of dimethyl naphthalene-2,6-dicarboxylate;1,3-dimethylnaphthalene-2,6-dicarboxylic acid?
The IUPAC name of dimethyl naphthalene-2,6-dicarboxylate;1,3-dimethylnaphthalene-2,6-dicarboxylic acid (CID 159775814) is dimethyl naphthalene-2,6-dicarboxylate;1,3-dimethylnaphthalene-2,6-dicarboxylic acid.
What is the SMILES notation for dimethyl naphthalene-2,6-dicarboxylate;1,3-dimethylnaphthalene-2,6-dicarboxylic acid?
The canonical SMILES for dimethyl naphthalene-2,6-dicarboxylate;1,3-dimethylnaphthalene-2,6-dicarboxylic acid is COC(=O)c1ccc2cc(C(=O)OC)ccc2c1.Cc1cc2cc(C(=O)O)ccc2c(C)c1C(=O)O.
What is the InChIKey of dimethyl naphthalene-2,6-dicarboxylate;1,3-dimethylnaphthalene-2,6-dicarboxylic acid?
The InChIKey is NGSLSKLXAWTECC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11;1-7-5-10-6-9(13(15)16)3-4-11(10)8(2)12(7)14(17)18/h3-8H,1-2H3;3-6H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of dimethyl naphthalene-2,6-dicarboxylate;1,3-dimethylnaphthalene-2,6-dicarboxylic acid?
dimethyl naphthalene-2,6-dicarboxylate;1,3-dimethylnaphthalene-2,6-dicarboxylic acid has a molecular weight of 488.49 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl naphthalene-2,6-dicarboxylate;1,3-dimethylnaphthalene-2,6-dicarboxylic acid is sourced from PubChem (CID 159775814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).