3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid

C17H18O3 — CID 67664882

IUPAC3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1-c1ccccc1CO
InChIInChI=1S/C17H18O3/c1-12-13(9-10-17(19)20)6-4-8-15(12)16-7-3-2-5-14(16)11-18/h2-8,18H,9-11H2,1H3,(H,19,20)
InChIKeyYPPRSGQRZPCVPH-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.17
Rot. Bonds5

About 3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid

3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid (PubChem CID 67664882) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid
PubChem CID67664882
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1-c1ccccc1CO
InChIInChI=1S/C17H18O3/c1-12-13(9-10-17(19)20)6-4-8-15(12)16-7-3-2-5-14(16)11-18/h2-8,18H,9-11H2,1H3,(H,19,20)
InChIKeyYPPRSGQRZPCVPH-UHFFFAOYSA-N
XLogP3.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid (CID 67664882) is 3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1-c1ccccc1CO.
What is the InChIKey of 3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid?
The InChIKey is YPPRSGQRZPCVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-12-13(9-10-17(19)20)6-4-8-15(12)16-7-3-2-5-14(16)11-18/h2-8,18H,9-11H2,1H3,(H,19,20).
What are the key properties of 3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid?
3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 67664882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).