3-(7-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid

C14H16O3 — CID 10857317

IUPAC3-(7-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
SMILESCc1ccc2c(c1)C(=O)C(CCC(=O)O)CC2
InChIInChI=1S/C14H16O3/c1-9-2-3-10-4-5-11(6-7-13(15)16)14(17)12(10)8-9/h2-3,8,11H,4-7H2,1H3,(H,15,16)
InChIKeyAUJPMHNVWSUKIG-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.60
Rot. Bonds3

About 3-(7-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid

3-(7-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid (PubChem CID 10857317) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(7-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
PubChem CID10857317
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3-(7-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
SMILESCc1ccc2c(c1)C(=O)C(CCC(=O)O)CC2
InChIInChI=1S/C14H16O3/c1-9-2-3-10-4-5-11(6-7-13(15)16)14(17)12(10)8-9/h2-3,8,11H,4-7H2,1H3,(H,15,16)
InChIKeyAUJPMHNVWSUKIG-UHFFFAOYSA-N
XLogP2.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid?
The IUPAC name of 3-(7-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid (CID 10857317) is 3-(7-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid.
What is the SMILES notation for 3-(7-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid?
The canonical SMILES for 3-(7-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid is Cc1ccc2c(c1)C(=O)C(CCC(=O)O)CC2.
What is the InChIKey of 3-(7-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid?
The InChIKey is AUJPMHNVWSUKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9-2-3-10-4-5-11(6-7-13(15)16)14(17)12(10)8-9/h2-3,8,11H,4-7H2,1H3,(H,15,16).
What are the key properties of 3-(7-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid?
3-(7-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid is sourced from PubChem (CID 10857317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).