dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid

C26H20O8 — CID 162019069

IUPACdimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
SMILESCOC(=O)c1ccc(C(=O)OC)c2ccccc12.O=C(O)c1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C14H12O4.C12H8O4/c1-17-13(15)11-7-8-12(14(16)18-2)10-6-4-3-5-9(10)11;13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h3-8H,1-2H3;1-6H,(H,13,14)(H,15,16)
InChIKeyYUMXJDSNIJUYLJ-UHFFFAOYSA-N
MW460.44 g/mol
LogP4.65
Rot. Bonds4

About dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid

dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid (PubChem CID 162019069) has the molecular formula C26H20O8 and a molecular weight of 460.44 g/mol. Its IUPAC name is dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid.

Molecular Properties

Compound Namedimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
PubChem CID162019069
Molecular FormulaC26H20O8
Molecular Weight460.44 g/mol
Exact Mass460.12
IUPAC Namedimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
SMILESCOC(=O)c1ccc(C(=O)OC)c2ccccc12.O=C(O)c1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C14H12O4.C12H8O4/c1-17-13(15)11-7-8-12(14(16)18-2)10-6-4-3-5-9(10)11;13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h3-8H,1-2H3;1-6H,(H,13,14)(H,15,16)
InChIKeyYUMXJDSNIJUYLJ-UHFFFAOYSA-N
XLogP4.65
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-hydroxynaphthalene-1-carboxylate
CID 22171384
naphthalene-1,4-dicarboxylic acid;vanadium
CID 175565757
methyl 4-formylnaphthalene-1-carboxylate
CID 10330854
potassium trifluoro-(4-methoxycarbonylnaphthalen-1-yl)boranuide
CID 166000497
methyl 4-(dimethoxymethyl)naphthalene-1-carboxylate
CID 121333803
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 4-(aminomethyl)naphthalene-1-carboxylate;hydrochloride
CID 67187321
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
CID 90164151
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630

Frequently Asked Questions

What is the IUPAC name of dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid?
The IUPAC name of dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid (CID 162019069) is dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid.
What is the SMILES notation for dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid?
The canonical SMILES for dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid is COC(=O)c1ccc(C(=O)OC)c2ccccc12.O=C(O)c1ccc(C(=O)O)c2ccccc12.
What is the InChIKey of dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid?
The InChIKey is YUMXJDSNIJUYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4.C12H8O4/c1-17-13(15)11-7-8-12(14(16)18-2)10-6-4-3-5-9(10)11;13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h3-8H,1-2H3;1-6H,(H,13,14)(H,15,16).
What are the key properties of dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid?
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid has a molecular weight of 460.44 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid is sourced from PubChem (CID 162019069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).