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

C11H16O2 — CID 15618514

IUPAC2,2,3-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESCC1C2=C(CCCC2=O)OC1(C)C
InChIInChI=1S/C11H16O2/c1-7-10-8(12)5-4-6-9(10)13-11(7,2)3/h7H,4-6H2,1-3H3
InChIKeyKAIKIERYHTXSMF-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.44
Rot. Bonds

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

2,2,3-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one (PubChem CID 15618514) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2,2,3-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2,2,3-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
PubChem CID15618514
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2,2,3-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESCC1C2=C(CCCC2=O)OC1(C)C
InChIInChI=1S/C11H16O2/c1-7-10-8(12)5-4-6-9(10)13-11(7,2)3/h7H,4-6H2,1-3H3
InChIKeyKAIKIERYHTXSMF-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 2,2,3-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one (CID 15618514) is 2,2,3-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 2,2,3-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 2,2,3-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one is CC1C2=C(CCCC2=O)OC1(C)C.
What is the InChIKey of 2,2,3-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is KAIKIERYHTXSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-10-8(12)5-4-6-9(10)13-11(7,2)3/h7H,4-6H2,1-3H3.
What are the key properties of 2,2,3-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
2,2,3-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 180.25 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 15618514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).