2-(8-methyl-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)acetic acid

C13H14O3 — CID 121369235

IUPAC2-(8-methyl-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)acetic acid
SMILESCc1cccc2c1CC(CC(=O)O)C(=O)C2
InChIInChI=1S/C13H14O3/c1-8-3-2-4-9-6-12(14)10(5-11(8)9)7-13(15)16/h2-4,10H,5-7H2,1H3,(H,15,16)
InChIKeyBNCFOWAVFFMADT-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.75
Rot. Bonds2

About 2-(8-methyl-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)acetic acid

2-(8-methyl-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)acetic acid (PubChem CID 121369235) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-(8-methyl-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(8-methyl-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)acetic acid
PubChem CID121369235
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-(8-methyl-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)acetic acid
SMILESCc1cccc2c1CC(CC(=O)O)C(=O)C2
InChIInChI=1S/C13H14O3/c1-8-3-2-4-9-6-12(14)10(5-11(8)9)7-13(15)16/h2-4,10H,5-7H2,1H3,(H,15,16)
InChIKeyBNCFOWAVFFMADT-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)acetic acid?
The IUPAC name of 2-(8-methyl-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)acetic acid (CID 121369235) is 2-(8-methyl-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)acetic acid.
What is the SMILES notation for 2-(8-methyl-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)acetic acid?
The canonical SMILES for 2-(8-methyl-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)acetic acid is Cc1cccc2c1CC(CC(=O)O)C(=O)C2.
What is the InChIKey of 2-(8-methyl-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)acetic acid?
The InChIKey is BNCFOWAVFFMADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-8-3-2-4-9-6-12(14)10(5-11(8)9)7-13(15)16/h2-4,10H,5-7H2,1H3,(H,15,16).
What are the key properties of 2-(8-methyl-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)acetic acid?
2-(8-methyl-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)acetic acid has a molecular weight of 218.25 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)acetic acid is sourced from PubChem (CID 121369235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).