2,2,4-trimethyl-7aH-1-benzofuran-3-ol

C11H14O2 — CID 70159575

IUPAC2,2,4-trimethyl-7aH-1-benzofuran-3-ol
SMILESCC1=CC=CC2OC(C)(C)C(O)=C12
InChIInChI=1S/C11H14O2/c1-7-5-4-6-8-9(7)10(12)11(2,3)13-8/h4-6,8,12H,1-3H3
InChIKeyDCRPYRJOYIMJKM-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.49
Rot. Bonds

About 2,2,4-trimethyl-7aH-1-benzofuran-3-ol

2,2,4-trimethyl-7aH-1-benzofuran-3-ol (PubChem CID 70159575) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2,2,4-trimethyl-7aH-1-benzofuran-3-ol.

Molecular Properties

Compound Name2,2,4-trimethyl-7aH-1-benzofuran-3-ol
PubChem CID70159575
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2,2,4-trimethyl-7aH-1-benzofuran-3-ol
SMILESCC1=CC=CC2OC(C)(C)C(O)=C12
InChIInChI=1S/C11H14O2/c1-7-5-4-6-8-9(7)10(12)11(2,3)13-8/h4-6,8,12H,1-3H3
InChIKeyDCRPYRJOYIMJKM-UHFFFAOYSA-N
XLogP2.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-7aH-1-benzofuran-3-ol?
The IUPAC name of 2,2,4-trimethyl-7aH-1-benzofuran-3-ol (CID 70159575) is 2,2,4-trimethyl-7aH-1-benzofuran-3-ol.
What is the SMILES notation for 2,2,4-trimethyl-7aH-1-benzofuran-3-ol?
The canonical SMILES for 2,2,4-trimethyl-7aH-1-benzofuran-3-ol is CC1=CC=CC2OC(C)(C)C(O)=C12.
What is the InChIKey of 2,2,4-trimethyl-7aH-1-benzofuran-3-ol?
The InChIKey is DCRPYRJOYIMJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-7-5-4-6-8-9(7)10(12)11(2,3)13-8/h4-6,8,12H,1-3H3.
What are the key properties of 2,2,4-trimethyl-7aH-1-benzofuran-3-ol?
2,2,4-trimethyl-7aH-1-benzofuran-3-ol has a molecular weight of 178.23 g/mol, XLogP of 2.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-7aH-1-benzofuran-3-ol is sourced from PubChem (CID 70159575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).