4-(5-methyl-3-oxo-1,2-dihydroinden-2-yl)butanoic acid

C14H16O3 — CID 13254244

IUPAC4-(5-methyl-3-oxo-1,2-dihydroinden-2-yl)butanoic acid
SMILESCc1ccc2c(c1)C(=O)C(CCCC(=O)O)C2
InChIInChI=1S/C14H16O3/c1-9-5-6-10-8-11(3-2-4-13(15)16)14(17)12(10)7-9/h5-7,11H,2-4,8H2,1H3,(H,15,16)
InChIKeyPRGJBWUASAIQFG-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.60
Rot. Bonds4

About 4-(5-methyl-3-oxo-1,2-dihydroinden-2-yl)butanoic acid

4-(5-methyl-3-oxo-1,2-dihydroinden-2-yl)butanoic acid (PubChem CID 13254244) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-(5-methyl-3-oxo-1,2-dihydroinden-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-methyl-3-oxo-1,2-dihydroinden-2-yl)butanoic acid
PubChem CID13254244
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name4-(5-methyl-3-oxo-1,2-dihydroinden-2-yl)butanoic acid
SMILESCc1ccc2c(c1)C(=O)C(CCCC(=O)O)C2
InChIInChI=1S/C14H16O3/c1-9-5-6-10-8-11(3-2-4-13(15)16)14(17)12(10)7-9/h5-7,11H,2-4,8H2,1H3,(H,15,16)
InChIKeyPRGJBWUASAIQFG-UHFFFAOYSA-N
XLogP2.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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 4-(5-methyl-3-oxo-1,2-dihydroinden-2-yl)butanoic acid?
The IUPAC name of 4-(5-methyl-3-oxo-1,2-dihydroinden-2-yl)butanoic acid (CID 13254244) is 4-(5-methyl-3-oxo-1,2-dihydroinden-2-yl)butanoic acid.
What is the SMILES notation for 4-(5-methyl-3-oxo-1,2-dihydroinden-2-yl)butanoic acid?
The canonical SMILES for 4-(5-methyl-3-oxo-1,2-dihydroinden-2-yl)butanoic acid is Cc1ccc2c(c1)C(=O)C(CCCC(=O)O)C2.
What is the InChIKey of 4-(5-methyl-3-oxo-1,2-dihydroinden-2-yl)butanoic acid?
The InChIKey is PRGJBWUASAIQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9-5-6-10-8-11(3-2-4-13(15)16)14(17)12(10)7-9/h5-7,11H,2-4,8H2,1H3,(H,15,16).
What are the key properties of 4-(5-methyl-3-oxo-1,2-dihydroinden-2-yl)butanoic acid?
4-(5-methyl-3-oxo-1,2-dihydroinden-2-yl)butanoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-3-oxo-1,2-dihydroinden-2-yl)butanoic acid is sourced from PubChem (CID 13254244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).