3-(5-hydroxy-2,3,4,4,6-pentamethyl-1-benzofuran-2-yl)propanoic acid

C16H22O4 — CID 67637219

IUPAC3-(5-hydroxy-2,3,4,4,6-pentamethyl-1-benzofuran-2-yl)propanoic acid
SMILESCC1=C(O)C(C)(C)C2=C(C)C(C)(CCC(=O)O)OC2=C1
InChIInChI=1S/C16H22O4/c1-9-8-11-13(15(3,4)14(9)19)10(2)16(5,20-11)7-6-12(17)18/h8,19H,6-7H2,1-5H3,(H,17,18)
InChIKeyMISVBKHCIAPSBN-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.71
Rot. Bonds3

About 3-(5-hydroxy-2,3,4,4,6-pentamethyl-1-benzofuran-2-yl)propanoic acid

3-(5-hydroxy-2,3,4,4,6-pentamethyl-1-benzofuran-2-yl)propanoic acid (PubChem CID 67637219) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-(5-hydroxy-2,3,4,4,6-pentamethyl-1-benzofuran-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-hydroxy-2,3,4,4,6-pentamethyl-1-benzofuran-2-yl)propanoic acid
PubChem CID67637219
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name3-(5-hydroxy-2,3,4,4,6-pentamethyl-1-benzofuran-2-yl)propanoic acid
SMILESCC1=C(O)C(C)(C)C2=C(C)C(C)(CCC(=O)O)OC2=C1
InChIInChI=1S/C16H22O4/c1-9-8-11-13(15(3,4)14(9)19)10(2)16(5,20-11)7-6-12(17)18/h8,19H,6-7H2,1-5H3,(H,17,18)
InChIKeyMISVBKHCIAPSBN-UHFFFAOYSA-N
XLogP3.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-2,3,4,4,6-pentamethyl-1-benzofuran-2-yl)propanoic acid?
The IUPAC name of 3-(5-hydroxy-2,3,4,4,6-pentamethyl-1-benzofuran-2-yl)propanoic acid (CID 67637219) is 3-(5-hydroxy-2,3,4,4,6-pentamethyl-1-benzofuran-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-hydroxy-2,3,4,4,6-pentamethyl-1-benzofuran-2-yl)propanoic acid?
The canonical SMILES for 3-(5-hydroxy-2,3,4,4,6-pentamethyl-1-benzofuran-2-yl)propanoic acid is CC1=C(O)C(C)(C)C2=C(C)C(C)(CCC(=O)O)OC2=C1.
What is the InChIKey of 3-(5-hydroxy-2,3,4,4,6-pentamethyl-1-benzofuran-2-yl)propanoic acid?
The InChIKey is MISVBKHCIAPSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-9-8-11-13(15(3,4)14(9)19)10(2)16(5,20-11)7-6-12(17)18/h8,19H,6-7H2,1-5H3,(H,17,18).
What are the key properties of 3-(5-hydroxy-2,3,4,4,6-pentamethyl-1-benzofuran-2-yl)propanoic acid?
3-(5-hydroxy-2,3,4,4,6-pentamethyl-1-benzofuran-2-yl)propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-2,3,4,4,6-pentamethyl-1-benzofuran-2-yl)propanoic acid is sourced from PubChem (CID 67637219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).