4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one

C11H16O2 — CID 70541268

IUPAC4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one
SMILESCC1(C)CC=CC2(C)OC(=O)CC12
InChIInChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h4,6,8H,5,7H2,1-3H3
InChIKeyIJBFMIAEPCLZOZ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.29
Rot. Bonds

About 4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one

4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one (PubChem CID 70541268) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one
PubChem CID70541268
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one
SMILESCC1(C)CC=CC2(C)OC(=O)CC12
InChIInChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h4,6,8H,5,7H2,1-3H3
InChIKeyIJBFMIAEPCLZOZ-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one?
The IUPAC name of 4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one (CID 70541268) is 4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one.
What is the SMILES notation for 4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one?
The canonical SMILES for 4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one is CC1(C)CC=CC2(C)OC(=O)CC12.
What is the InChIKey of 4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one?
The InChIKey is IJBFMIAEPCLZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h4,6,8H,5,7H2,1-3H3.
What are the key properties of 4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one?
4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 70541268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).