2-[(5-tert-butylfuran-2-yl)methyl]benzoic acid

C16H18O3 — CID 102406633

IUPAC2-[(5-tert-butylfuran-2-yl)methyl]benzoic acid
SMILESCC(C)(C)c1ccc(Cc2ccccc2C(=O)O)o1
InChIInChI=1S/C16H18O3/c1-16(2,3)14-9-8-12(19-14)10-11-6-4-5-7-13(11)15(17)18/h4-9H,10H2,1-3H3,(H,17,18)
InChIKeyZYKYQQQXBUXFHZ-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.87
Rot. Bonds3

About 2-[(5-tert-butylfuran-2-yl)methyl]benzoic acid

2-[(5-tert-butylfuran-2-yl)methyl]benzoic acid (PubChem CID 102406633) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[(5-tert-butylfuran-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-tert-butylfuran-2-yl)methyl]benzoic acid
PubChem CID102406633
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name2-[(5-tert-butylfuran-2-yl)methyl]benzoic acid
SMILESCC(C)(C)c1ccc(Cc2ccccc2C(=O)O)o1
InChIInChI=1S/C16H18O3/c1-16(2,3)14-9-8-12(19-14)10-11-6-4-5-7-13(11)15(17)18/h4-9H,10H2,1-3H3,(H,17,18)
InChIKeyZYKYQQQXBUXFHZ-UHFFFAOYSA-N
XLogP3.87
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butylfuran-2-yl)methyl]benzoic acid?
The IUPAC name of 2-[(5-tert-butylfuran-2-yl)methyl]benzoic acid (CID 102406633) is 2-[(5-tert-butylfuran-2-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(5-tert-butylfuran-2-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(5-tert-butylfuran-2-yl)methyl]benzoic acid is CC(C)(C)c1ccc(Cc2ccccc2C(=O)O)o1.
What is the InChIKey of 2-[(5-tert-butylfuran-2-yl)methyl]benzoic acid?
The InChIKey is ZYKYQQQXBUXFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-16(2,3)14-9-8-12(19-14)10-11-6-4-5-7-13(11)15(17)18/h4-9H,10H2,1-3H3,(H,17,18).
What are the key properties of 2-[(5-tert-butylfuran-2-yl)methyl]benzoic acid?
2-[(5-tert-butylfuran-2-yl)methyl]benzoic acid has a molecular weight of 258.32 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butylfuran-2-yl)methyl]benzoic acid is sourced from PubChem (CID 102406633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).