1,4-diethylnaphthalene-2,3-dicarboxylic acid

C16H16O4 — CID 19961477

IUPAC1,4-diethylnaphthalene-2,3-dicarboxylic acid
SMILESCCc1c(C(=O)O)c(C(=O)O)c(CC)c2ccccc12
InChIInChI=1S/C16H16O4/c1-3-9-11-7-5-6-8-12(11)10(4-2)14(16(19)20)13(9)15(17)18/h5-8H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQAQQHCCCOMRLKB-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.36
Rot. Bonds4

About 1,4-diethylnaphthalene-2,3-dicarboxylic acid

1,4-diethylnaphthalene-2,3-dicarboxylic acid (PubChem CID 19961477) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1,4-diethylnaphthalene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name1,4-diethylnaphthalene-2,3-dicarboxylic acid
PubChem CID19961477
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name1,4-diethylnaphthalene-2,3-dicarboxylic acid
SMILESCCc1c(C(=O)O)c(C(=O)O)c(CC)c2ccccc12
InChIInChI=1S/C16H16O4/c1-3-9-11-7-5-6-8-12(11)10(4-2)14(16(19)20)13(9)15(17)18/h5-8H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQAQQHCCCOMRLKB-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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Frequently Asked Questions

What is the IUPAC name of 1,4-diethylnaphthalene-2,3-dicarboxylic acid?
The IUPAC name of 1,4-diethylnaphthalene-2,3-dicarboxylic acid (CID 19961477) is 1,4-diethylnaphthalene-2,3-dicarboxylic acid.
What is the SMILES notation for 1,4-diethylnaphthalene-2,3-dicarboxylic acid?
The canonical SMILES for 1,4-diethylnaphthalene-2,3-dicarboxylic acid is CCc1c(C(=O)O)c(C(=O)O)c(CC)c2ccccc12.
What is the InChIKey of 1,4-diethylnaphthalene-2,3-dicarboxylic acid?
The InChIKey is QAQQHCCCOMRLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-3-9-11-7-5-6-8-12(11)10(4-2)14(16(19)20)13(9)15(17)18/h5-8H,3-4H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 1,4-diethylnaphthalene-2,3-dicarboxylic acid?
1,4-diethylnaphthalene-2,3-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 1,4-diethylnaphthalene-2,3-dicarboxylic acid is sourced from PubChem (CID 19961477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).