tetramethyl naphthalene-1,4,5,8-tetracarboxylate

C18H16O8 — CID 520552

IUPACtetramethyl naphthalene-1,4,5,8-tetracarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c2c(C(=O)OC)ccc(C(=O)OC)c12
InChIInChI=1S/C18H16O8/c1-23-15(19)9-5-6-11(17(21)25-3)14-12(18(22)26-4)8-7-10(13(9)14)16(20)24-2/h5-8H,1-4H3
InChIKeyQGAXWPQVFUUSGN-UHFFFAOYSA-N
MW360.32 g/mol
LogP1.99
Rot. Bonds4

About tetramethyl naphthalene-1,4,5,8-tetracarboxylate

tetramethyl naphthalene-1,4,5,8-tetracarboxylate (PubChem CID 520552) has the molecular formula C18H16O8 and a molecular weight of 360.32 g/mol. Its IUPAC name is tetramethyl naphthalene-1,4,5,8-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl naphthalene-1,4,5,8-tetracarboxylate
PubChem CID520552
Molecular FormulaC18H16O8
Molecular Weight360.32 g/mol
Exact Mass360.08
IUPAC Nametetramethyl naphthalene-1,4,5,8-tetracarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c2c(C(=O)OC)ccc(C(=O)OC)c12
InChIInChI=1S/C18H16O8/c1-23-15(19)9-5-6-11(17(21)25-3)14-12(18(22)26-4)8-7-10(13(9)14)16(20)24-2/h5-8H,1-4H3
InChIKeyQGAXWPQVFUUSGN-UHFFFAOYSA-N
XLogP1.99
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-phosphanylbenzoate
CID 156736008
methyl 1,2-dimethyl-6-oxopyridine-3-carboxylate
CID 68929462
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 2,3-dihydroxy-4-methoxybenzoate
CID 11694090
methyl 3-hydroxy-2,4-dimethylbenzoate
CID 118991641
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360

Frequently Asked Questions

What is the IUPAC name of tetramethyl naphthalene-1,4,5,8-tetracarboxylate?
The IUPAC name of tetramethyl naphthalene-1,4,5,8-tetracarboxylate (CID 520552) is tetramethyl naphthalene-1,4,5,8-tetracarboxylate.
What is the SMILES notation for tetramethyl naphthalene-1,4,5,8-tetracarboxylate?
The canonical SMILES for tetramethyl naphthalene-1,4,5,8-tetracarboxylate is COC(=O)c1ccc(C(=O)OC)c2c(C(=O)OC)ccc(C(=O)OC)c12.
What is the InChIKey of tetramethyl naphthalene-1,4,5,8-tetracarboxylate?
The InChIKey is QGAXWPQVFUUSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O8/c1-23-15(19)9-5-6-11(17(21)25-3)14-12(18(22)26-4)8-7-10(13(9)14)16(20)24-2/h5-8H,1-4H3.
What are the key properties of tetramethyl naphthalene-1,4,5,8-tetracarboxylate?
tetramethyl naphthalene-1,4,5,8-tetracarboxylate has a molecular weight of 360.32 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl naphthalene-1,4,5,8-tetracarboxylate is sourced from PubChem (CID 520552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).