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

C13H16O3 — CID 3820034

IUPAC3-hydroxy-2-methyl-1-phenylcyclopentane-1-carboxylic acid
SMILESCC1C(O)CCC1(C(=O)O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-9-11(14)7-8-13(9,12(15)16)10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3,(H,15,16)
InChIKeyMETRELNUPXWZHY-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.80
Rot. Bonds2

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

3-hydroxy-2-methyl-1-phenylcyclopentane-1-carboxylic acid (PubChem CID 3820034) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-1-phenylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-2-methyl-1-phenylcyclopentane-1-carboxylic acid
PubChem CID3820034
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-hydroxy-2-methyl-1-phenylcyclopentane-1-carboxylic acid
SMILESCC1C(O)CCC1(C(=O)O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-9-11(14)7-8-13(9,12(15)16)10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3,(H,15,16)
InChIKeyMETRELNUPXWZHY-UHFFFAOYSA-N
XLogP1.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-1-phenylcyclopentane-1-carboxylic acid?
The IUPAC name of 3-hydroxy-2-methyl-1-phenylcyclopentane-1-carboxylic acid (CID 3820034) is 3-hydroxy-2-methyl-1-phenylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-2-methyl-1-phenylcyclopentane-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-2-methyl-1-phenylcyclopentane-1-carboxylic acid is CC1C(O)CCC1(C(=O)O)c1ccccc1.
What is the InChIKey of 3-hydroxy-2-methyl-1-phenylcyclopentane-1-carboxylic acid?
The InChIKey is METRELNUPXWZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9-11(14)7-8-13(9,12(15)16)10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3,(H,15,16).
What are the key properties of 3-hydroxy-2-methyl-1-phenylcyclopentane-1-carboxylic acid?
3-hydroxy-2-methyl-1-phenylcyclopentane-1-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-1-phenylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 3820034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).