4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid

C18H16O8 — CID 54479928

IUPAC4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
SMILESCCOC(=O)c1ccc(C(=O)O)c2c(C(=O)OCC)ccc(C(=O)O)c12
InChIInChI=1S/C18H16O8/c1-3-25-17(23)11-7-5-10(16(21)22)14-12(18(24)26-4-2)8-6-9(13(11)14)15(19)20/h5-8H,3-4H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyXOHCMYAVBSGQPM-UHFFFAOYSA-N
MW360.32 g/mol
LogP2.59
Rot. Bonds6

About 4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid

4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid (PubChem CID 54479928) has the molecular formula C18H16O8 and a molecular weight of 360.32 g/mol. Its IUPAC name is 4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid.

Molecular Properties

Compound Name4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
PubChem CID54479928
Molecular FormulaC18H16O8
Molecular Weight360.32 g/mol
Exact Mass360.08
IUPAC Name4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
SMILESCCOC(=O)c1ccc(C(=O)O)c2c(C(=O)OCC)ccc(C(=O)O)c12
InChIInChI=1S/C18H16O8/c1-3-25-17(23)11-7-5-10(16(21)22)14-12(18(24)26-4-2)8-6-9(13(11)14)15(19)20/h5-8H,3-4H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyXOHCMYAVBSGQPM-UHFFFAOYSA-N
XLogP2.59
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid
CID 175260534
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
diethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid
CID 160968833
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl benzoate;phthalic acid
CID 159584831
2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid
CID 91876309
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
CID 175992554
CID 175992554

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid?
The IUPAC name of 4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid (CID 54479928) is 4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid.
What is the SMILES notation for 4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid?
The canonical SMILES for 4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid is CCOC(=O)c1ccc(C(=O)O)c2c(C(=O)OCC)ccc(C(=O)O)c12.
What is the InChIKey of 4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid?
The InChIKey is XOHCMYAVBSGQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O8/c1-3-25-17(23)11-7-5-10(16(21)22)14-12(18(24)26-4-2)8-6-9(13(11)14)15(19)20/h5-8H,3-4H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid?
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid has a molecular weight of 360.32 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid is sourced from PubChem (CID 54479928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).