2-(2,3-diethylnaphthalen-1-yl)propanedioic acid

C17H18O4 — CID 67760170

IUPAC2-(2,3-diethylnaphthalen-1-yl)propanedioic acid
SMILESCCc1cc2ccccc2c(C(C(=O)O)C(=O)O)c1CC
InChIInChI=1S/C17H18O4/c1-3-10-9-11-7-5-6-8-13(11)14(12(10)4-2)15(16(18)19)17(20)21/h5-9,15H,3-4H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyONQMQWTXBJUVGE-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.22
Rot. Bonds5

About 2-(2,3-diethylnaphthalen-1-yl)propanedioic acid

2-(2,3-diethylnaphthalen-1-yl)propanedioic acid (PubChem CID 67760170) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-(2,3-diethylnaphthalen-1-yl)propanedioic acid.

Molecular Properties

Compound Name2-(2,3-diethylnaphthalen-1-yl)propanedioic acid
PubChem CID67760170
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name2-(2,3-diethylnaphthalen-1-yl)propanedioic acid
SMILESCCc1cc2ccccc2c(C(C(=O)O)C(=O)O)c1CC
InChIInChI=1S/C17H18O4/c1-3-10-9-11-7-5-6-8-13(11)14(12(10)4-2)15(16(18)19)17(20)21/h5-9,15H,3-4H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyONQMQWTXBJUVGE-UHFFFAOYSA-N
XLogP3.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-diethylnaphthalen-1-yl)octadecan-1-amine
CID 21316064
1-(2,3-diethylnaphthalen-1-yl)octan-1-amine;hydrate
CID 173447879
1-ethylnaphthalene-2-carboxylic acid
CID 22762218
4-ethyl-3-hydroxynaphthalene-2-carboxylic acid
CID 141486602
2-acetamido-3-anthracen-9-ylpropanoic acid
CID 54846693
dimethyl 2-anthracen-9-ylpropanedioate
CID 102159611
1,4-diethylnaphthalene-2,3-dicarboxylic acid
CID 19961477
(2-ethenyl-3-ethylnaphthalen-1-yl)methanol
CID 143952474
1,2-diethylanthracene
CID 19372429
[(2,3-diethylnaphthalen-1-yl)-ethenylamino]phosphonic acid
CID 151936038
ethyl 2-anthracen-9-yl-2-methoxyacetate
CID 10424514
2-(3-aminonaphthalen-1-yl)butanoic acid
CID 67115585

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-diethylnaphthalen-1-yl)propanedioic acid?
The IUPAC name of 2-(2,3-diethylnaphthalen-1-yl)propanedioic acid (CID 67760170) is 2-(2,3-diethylnaphthalen-1-yl)propanedioic acid.
What is the SMILES notation for 2-(2,3-diethylnaphthalen-1-yl)propanedioic acid?
The canonical SMILES for 2-(2,3-diethylnaphthalen-1-yl)propanedioic acid is CCc1cc2ccccc2c(C(C(=O)O)C(=O)O)c1CC.
What is the InChIKey of 2-(2,3-diethylnaphthalen-1-yl)propanedioic acid?
The InChIKey is ONQMQWTXBJUVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-3-10-9-11-7-5-6-8-13(11)14(12(10)4-2)15(16(18)19)17(20)21/h5-9,15H,3-4H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-(2,3-diethylnaphthalen-1-yl)propanedioic acid?
2-(2,3-diethylnaphthalen-1-yl)propanedioic acid has a molecular weight of 286.33 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-diethylnaphthalen-1-yl)propanedioic acid is sourced from PubChem (CID 67760170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).