2-[1-hydroxy-1-(3-methylphenyl)ethyl]furan-3-carboxylic acid

C14H14O4 — CID 107431977

IUPAC2-[1-hydroxy-1-(3-methylphenyl)ethyl]furan-3-carboxylic acid
SMILESCc1cccc(C(C)(O)c2occc2C(=O)O)c1
InChIInChI=1S/C14H14O4/c1-9-4-3-5-10(8-9)14(2,17)12-11(13(15)16)6-7-18-12/h3-8,17H,1-2H3,(H,15,16)
InChIKeyYLWUTGSMWSXDBD-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.54
Rot. Bonds3

About 2-[1-hydroxy-1-(3-methylphenyl)ethyl]furan-3-carboxylic acid

2-[1-hydroxy-1-(3-methylphenyl)ethyl]furan-3-carboxylic acid (PubChem CID 107431977) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-[1-hydroxy-1-(3-methylphenyl)ethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-hydroxy-1-(3-methylphenyl)ethyl]furan-3-carboxylic acid
PubChem CID107431977
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name2-[1-hydroxy-1-(3-methylphenyl)ethyl]furan-3-carboxylic acid
SMILESCc1cccc(C(C)(O)c2occc2C(=O)O)c1
InChIInChI=1S/C14H14O4/c1-9-4-3-5-10(8-9)14(2,17)12-11(13(15)16)6-7-18-12/h3-8,17H,1-2H3,(H,15,16)
InChIKeyYLWUTGSMWSXDBD-UHFFFAOYSA-N
XLogP2.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-1-(3-methylphenyl)ethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[1-hydroxy-1-(3-methylphenyl)ethyl]furan-3-carboxylic acid (CID 107431977) is 2-[1-hydroxy-1-(3-methylphenyl)ethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[1-hydroxy-1-(3-methylphenyl)ethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[1-hydroxy-1-(3-methylphenyl)ethyl]furan-3-carboxylic acid is Cc1cccc(C(C)(O)c2occc2C(=O)O)c1.
What is the InChIKey of 2-[1-hydroxy-1-(3-methylphenyl)ethyl]furan-3-carboxylic acid?
The InChIKey is YLWUTGSMWSXDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-9-4-3-5-10(8-9)14(2,17)12-11(13(15)16)6-7-18-12/h3-8,17H,1-2H3,(H,15,16).
What are the key properties of 2-[1-hydroxy-1-(3-methylphenyl)ethyl]furan-3-carboxylic acid?
2-[1-hydroxy-1-(3-methylphenyl)ethyl]furan-3-carboxylic acid has a molecular weight of 246.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-1-(3-methylphenyl)ethyl]furan-3-carboxylic acid is sourced from PubChem (CID 107431977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).