5-[(2-tert-butylphenyl)-hydroxymethyl]furan-2-carboxylic acid

C16H18O4 — CID 106947428

IUPAC5-[(2-tert-butylphenyl)-hydroxymethyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1ccccc1C(O)c1ccc(C(=O)O)o1
InChIInChI=1S/C16H18O4/c1-16(2,3)11-7-5-4-6-10(11)14(17)12-8-9-13(20-12)15(18)19/h4-9,14,17H,1-3H3,(H,18,19)
InChIKeyNKIRVRVUUIWXBK-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.36
Rot. Bonds3

About 5-[(2-tert-butylphenyl)-hydroxymethyl]furan-2-carboxylic acid

5-[(2-tert-butylphenyl)-hydroxymethyl]furan-2-carboxylic acid (PubChem CID 106947428) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[(2-tert-butylphenyl)-hydroxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-tert-butylphenyl)-hydroxymethyl]furan-2-carboxylic acid
PubChem CID106947428
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name5-[(2-tert-butylphenyl)-hydroxymethyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1ccccc1C(O)c1ccc(C(=O)O)o1
InChIInChI=1S/C16H18O4/c1-16(2,3)11-7-5-4-6-10(11)14(17)12-8-9-13(20-12)15(18)19/h4-9,14,17H,1-3H3,(H,18,19)
InChIKeyNKIRVRVUUIWXBK-UHFFFAOYSA-N
XLogP3.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-tert-butylphenyl)-hydroxymethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2-tert-butylphenyl)-hydroxymethyl]furan-2-carboxylic acid (CID 106947428) is 5-[(2-tert-butylphenyl)-hydroxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2-tert-butylphenyl)-hydroxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2-tert-butylphenyl)-hydroxymethyl]furan-2-carboxylic acid is CC(C)(C)c1ccccc1C(O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[(2-tert-butylphenyl)-hydroxymethyl]furan-2-carboxylic acid?
The InChIKey is NKIRVRVUUIWXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-16(2,3)11-7-5-4-6-10(11)14(17)12-8-9-13(20-12)15(18)19/h4-9,14,17H,1-3H3,(H,18,19).
What are the key properties of 5-[(2-tert-butylphenyl)-hydroxymethyl]furan-2-carboxylic acid?
5-[(2-tert-butylphenyl)-hydroxymethyl]furan-2-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-tert-butylphenyl)-hydroxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 106947428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).