1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid

C13H14O3 — CID 121004266

IUPAC1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid
SMILESCCC1(C(=O)O)CCC(=O)c2ccccc21
InChIInChI=1S/C13H14O3/c1-2-13(12(15)16)8-7-11(14)9-5-3-4-6-10(9)13/h3-6H,2,7-8H2,1H3,(H,15,16)
InChIKeyCMVHRWLGBQHGOS-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.40
Rot. Bonds2

About 1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid

1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid (PubChem CID 121004266) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid
PubChem CID121004266
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid
SMILESCCC1(C(=O)O)CCC(=O)c2ccccc21
InChIInChI=1S/C13H14O3/c1-2-13(12(15)16)8-7-11(14)9-5-3-4-6-10(9)13/h3-6H,2,7-8H2,1H3,(H,15,16)
InChIKeyCMVHRWLGBQHGOS-UHFFFAOYSA-N
XLogP2.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(2-carboxyethyl)-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid
CID 3246065
1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile
CID 154210806
ethyl 6-chloro-1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate
CID 162204632
1-heptyl-2,3-dihydroindene-1-carboxylic acid
CID 65406431
1-(2-methylbutyl)-2,3-dihydroindene-1-carboxylic acid
CID 65408733
2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid
CID 10634266
1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindene-1-carboxylic acid
CID 79428309
1-but-2-enyl-2,3-dihydroindene-1-carboxylic acid
CID 79428785
spiro[2,3-dihydronaphthalene-4,1'-cyclohexane]-1-one
CID 54322685
1-ethyl-2-oxo-3H-indene-1-carboxylic acid
CID 18448916
1-(3-hydroxypropyl)-2,3-dihydroindene-1-carboxylic acid
CID 79429175
1-methylsulfanyl-2,3-dihydroindene-1-carboxylic acid
CID 82235218

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid?
The IUPAC name of 1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid (CID 121004266) is 1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid?
The canonical SMILES for 1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid is CCC1(C(=O)O)CCC(=O)c2ccccc21.
What is the InChIKey of 1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid?
The InChIKey is CMVHRWLGBQHGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-13(12(15)16)8-7-11(14)9-5-3-4-6-10(9)13/h3-6H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid?
1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid has a molecular weight of 218.25 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 121004266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).