2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid

C13H14O3 — CID 2842472

IUPAC2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid
SMILESCC1C(=O)CCC1(C(=O)O)c1ccccc1
InChIInChI=1S/C13H14O3/c1-9-11(14)7-8-13(9,12(15)16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16)
InChIKeyZUJNZQBIDOPAKD-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.01
Rot. Bonds2

About 2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid

2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid (PubChem CID 2842472) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid
PubChem CID2842472
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid
SMILESCC1C(=O)CCC1(C(=O)O)c1ccccc1
InChIInChI=1S/C13H14O3/c1-9-11(14)7-8-13(9,12(15)16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16)
InChIKeyZUJNZQBIDOPAKD-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid (CID 2842472) is 2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid is CC1C(=O)CCC1(C(=O)O)c1ccccc1.
What is the InChIKey of 2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid?
The InChIKey is ZUJNZQBIDOPAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-9-11(14)7-8-13(9,12(15)16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16).
What are the key properties of 2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid?
2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid has a molecular weight of 218.25 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-1-phenylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 2842472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).