formic acid;5-methoxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid

C16H22O6 — CID 67712886

IUPACformic acid;5-methoxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid
SMILESCOc1c(C)c(C)c2c(c1C)C(C(=O)O)C(C)(C)O2.O=CO
InChIInChI=1S/C15H20O4.CH2O2/c1-7-8(2)13-10(9(3)12(7)18-6)11(14(16)17)15(4,5)19-13;2-1-3/h11H,1-6H3,(H,16,17);1H,(H,2,3)
InChIKeyMZCVVOWSEAALPM-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.66
Rot. Bonds2

About formic acid;5-methoxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid

formic acid;5-methoxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid (PubChem CID 67712886) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is formic acid;5-methoxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Nameformic acid;5-methoxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid
PubChem CID67712886
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Nameformic acid;5-methoxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid
SMILESCOc1c(C)c(C)c2c(c1C)C(C(=O)O)C(C)(C)O2.O=CO
InChIInChI=1S/C15H20O4.CH2O2/c1-7-8(2)13-10(9(3)12(7)18-6)11(14(16)17)15(4,5)19-13;2-1-3/h11H,1-6H3,(H,16,17);1H,(H,2,3)
InChIKeyMZCVVOWSEAALPM-UHFFFAOYSA-N
XLogP2.66
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;5-methoxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid?
The IUPAC name of formic acid;5-methoxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid (CID 67712886) is formic acid;5-methoxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for formic acid;5-methoxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid?
The canonical SMILES for formic acid;5-methoxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid is COc1c(C)c(C)c2c(c1C)C(C(=O)O)C(C)(C)O2.O=CO.
What is the InChIKey of formic acid;5-methoxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid?
The InChIKey is MZCVVOWSEAALPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4.CH2O2/c1-7-8(2)13-10(9(3)12(7)18-6)11(14(16)17)15(4,5)19-13;2-1-3/h11H,1-6H3,(H,16,17);1H,(H,2,3).
What are the key properties of formic acid;5-methoxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid?
formic acid;5-methoxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid has a molecular weight of 310.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;5-methoxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 67712886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).