1-acetyloxy-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C13H14O4 — CID 174501527

IUPAC1-acetyloxy-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCC(=O)OC1CCc2c1ccc(C(=O)O)c2C
InChIInChI=1S/C13H14O4/c1-7-9-5-6-12(17-8(2)14)11(9)4-3-10(7)13(15)16/h3-4,12H,5-6H2,1-2H3,(H,15,16)
InChIKeyPMPCCQJMCGPBPW-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.24
Rot. Bonds2

About 1-acetyloxy-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

1-acetyloxy-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 174501527) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-acetyloxy-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name1-acetyloxy-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID174501527
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name1-acetyloxy-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCC(=O)OC1CCc2c1ccc(C(=O)O)c2C
InChIInChI=1S/C13H14O4/c1-7-9-5-6-12(17-8(2)14)11(9)4-3-10(7)13(15)16/h3-4,12H,5-6H2,1-2H3,(H,15,16)
InChIKeyPMPCCQJMCGPBPW-UHFFFAOYSA-N
XLogP2.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-acetyloxy-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of 1-acetyloxy-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 174501527) is 1-acetyloxy-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for 1-acetyloxy-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 1-acetyloxy-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is CC(=O)OC1CCc2c1ccc(C(=O)O)c2C.
What is the InChIKey of 1-acetyloxy-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is PMPCCQJMCGPBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-7-9-5-6-12(17-8(2)14)11(9)4-3-10(7)13(15)16/h3-4,12H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 1-acetyloxy-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
1-acetyloxy-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxy-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 174501527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).