5,7-diethylnaphthalene-1,6-dicarboxylic acid

C16H16O4 — CID 22993174

IUPAC5,7-diethylnaphthalene-1,6-dicarboxylic acid
SMILESCCc1cc2c(C(=O)O)cccc2c(CC)c1C(=O)O
InChIInChI=1S/C16H16O4/c1-3-9-8-13-11(6-5-7-12(13)15(17)18)10(4-2)14(9)16(19)20/h5-8H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUQIRACZOKSPTBS-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.36
Rot. Bonds4

About 5,7-diethylnaphthalene-1,6-dicarboxylic acid

5,7-diethylnaphthalene-1,6-dicarboxylic acid (PubChem CID 22993174) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 5,7-diethylnaphthalene-1,6-dicarboxylic acid.

Molecular Properties

Compound Name5,7-diethylnaphthalene-1,6-dicarboxylic acid
PubChem CID22993174
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name5,7-diethylnaphthalene-1,6-dicarboxylic acid
SMILESCCc1cc2c(C(=O)O)cccc2c(CC)c1C(=O)O
InChIInChI=1S/C16H16O4/c1-3-9-8-13-11(6-5-7-12(13)15(17)18)10(4-2)14(9)16(19)20/h5-8H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUQIRACZOKSPTBS-UHFFFAOYSA-N
XLogP3.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-diethylnaphthalene-2,3-dicarboxylic acid
CID 19961477
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
3,5-diethyl-2-sulfoterephthalic acid
CID 172683031
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
2-ethyl-3-fluorobenzoic acid
CID 52911005
3-borono-2-ethylbenzoic acid
CID 69482595
3-amino-2-ethylbenzoic acid
CID 18185344
naphthalene-1-carboxylic acid;propanoic acid
CID 161134976
2-ethyl-3-iodobenzoic acid
CID 22121847
2-(bromomethyl)-3-ethylbenzoic acid
CID 66619635
1-ethylnaphthalene-2-carboxylic acid
CID 22762218
3,5-diethyl-4-methylphthalic acid
CID 87702894

Frequently Asked Questions

What is the IUPAC name of 5,7-diethylnaphthalene-1,6-dicarboxylic acid?
The IUPAC name of 5,7-diethylnaphthalene-1,6-dicarboxylic acid (CID 22993174) is 5,7-diethylnaphthalene-1,6-dicarboxylic acid.
What is the SMILES notation for 5,7-diethylnaphthalene-1,6-dicarboxylic acid?
The canonical SMILES for 5,7-diethylnaphthalene-1,6-dicarboxylic acid is CCc1cc2c(C(=O)O)cccc2c(CC)c1C(=O)O.
What is the InChIKey of 5,7-diethylnaphthalene-1,6-dicarboxylic acid?
The InChIKey is UQIRACZOKSPTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-3-9-8-13-11(6-5-7-12(13)15(17)18)10(4-2)14(9)16(19)20/h5-8H,3-4H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5,7-diethylnaphthalene-1,6-dicarboxylic acid?
5,7-diethylnaphthalene-1,6-dicarboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-diethylnaphthalene-1,6-dicarboxylic acid is sourced from PubChem (CID 22993174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).