2-(1-methyl-3-oxo-5-propan-2-yl-2H-inden-1-yl)acetic acid

C15H18O3 — CID 82159460

IUPAC2-(1-methyl-3-oxo-5-propan-2-yl-2H-inden-1-yl)acetic acid
SMILESCC(C)c1ccc2c(c1)C(=O)CC2(C)CC(=O)O
InChIInChI=1S/C15H18O3/c1-9(2)10-4-5-12-11(6-10)13(16)7-15(12,3)8-14(17)18/h4-6,9H,7-8H2,1-3H3,(H,17,18)
InChIKeyKXLLAVNVGLREOP-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.13
Rot. Bonds3

About 2-(1-methyl-3-oxo-5-propan-2-yl-2H-inden-1-yl)acetic acid

2-(1-methyl-3-oxo-5-propan-2-yl-2H-inden-1-yl)acetic acid (PubChem CID 82159460) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(1-methyl-3-oxo-5-propan-2-yl-2H-inden-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methyl-3-oxo-5-propan-2-yl-2H-inden-1-yl)acetic acid
PubChem CID82159460
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-(1-methyl-3-oxo-5-propan-2-yl-2H-inden-1-yl)acetic acid
SMILESCC(C)c1ccc2c(c1)C(=O)CC2(C)CC(=O)O
InChIInChI=1S/C15H18O3/c1-9(2)10-4-5-12-11(6-10)13(16)7-15(12,3)8-14(17)18/h4-6,9H,7-8H2,1-3H3,(H,17,18)
InChIKeyKXLLAVNVGLREOP-UHFFFAOYSA-N
XLogP3.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-3-oxo-5-propan-2-yl-2H-inden-1-yl)acetic acid?
The IUPAC name of 2-(1-methyl-3-oxo-5-propan-2-yl-2H-inden-1-yl)acetic acid (CID 82159460) is 2-(1-methyl-3-oxo-5-propan-2-yl-2H-inden-1-yl)acetic acid.
What is the SMILES notation for 2-(1-methyl-3-oxo-5-propan-2-yl-2H-inden-1-yl)acetic acid?
The canonical SMILES for 2-(1-methyl-3-oxo-5-propan-2-yl-2H-inden-1-yl)acetic acid is CC(C)c1ccc2c(c1)C(=O)CC2(C)CC(=O)O.
What is the InChIKey of 2-(1-methyl-3-oxo-5-propan-2-yl-2H-inden-1-yl)acetic acid?
The InChIKey is KXLLAVNVGLREOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-9(2)10-4-5-12-11(6-10)13(16)7-15(12,3)8-14(17)18/h4-6,9H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 2-(1-methyl-3-oxo-5-propan-2-yl-2H-inden-1-yl)acetic acid?
2-(1-methyl-3-oxo-5-propan-2-yl-2H-inden-1-yl)acetic acid has a molecular weight of 246.31 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-3-oxo-5-propan-2-yl-2H-inden-1-yl)acetic acid is sourced from PubChem (CID 82159460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).