3,3,5-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one

C11H16O2 — CID 162688491

IUPAC3,3,5-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESCC1CCC2=C(C1=O)C(C)(C)CO2
InChIInChI=1S/C11H16O2/c1-7-4-5-8-9(10(7)12)11(2,3)6-13-8/h7H,4-6H2,1-3H3
InChIKeyNZXWVNKTUXFLRQ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.30
Rot. Bonds

About 3,3,5-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one

3,3,5-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one (PubChem CID 162688491) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3,3,5-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name3,3,5-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
PubChem CID162688491
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3,3,5-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESCC1CCC2=C(C1=O)C(C)(C)CO2
InChIInChI=1S/C11H16O2/c1-7-4-5-8-9(10(7)12)11(2,3)6-13-8/h7H,4-6H2,1-3H3
InChIKeyNZXWVNKTUXFLRQ-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 3,3,5-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one (CID 162688491) is 3,3,5-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 3,3,5-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 3,3,5-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one is CC1CCC2=C(C1=O)C(C)(C)CO2.
What is the InChIKey of 3,3,5-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is NZXWVNKTUXFLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-4-5-8-9(10(7)12)11(2,3)6-13-8/h7H,4-6H2,1-3H3.
What are the key properties of 3,3,5-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one?
3,3,5-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 180.25 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 162688491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).