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

C11H14O2 — CID 15558330

IUPAC4,4,7a-trimethyl-5H-1-benzofuran-2-one
SMILESCC1(C)CC=CC2(C)OC(=O)C=C12
InChIInChI=1S/C11H14O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h4,6-7H,5H2,1-3H3
InChIKeyVGQSMHFBCKKQHB-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.21
Rot. Bonds

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

4,4,7a-trimethyl-5H-1-benzofuran-2-one (PubChem CID 15558330) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4,4,7a-trimethyl-5H-1-benzofuran-2-one.

Molecular Properties

Compound Name4,4,7a-trimethyl-5H-1-benzofuran-2-one
PubChem CID15558330
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4,4,7a-trimethyl-5H-1-benzofuran-2-one
SMILESCC1(C)CC=CC2(C)OC(=O)C=C12
InChIInChI=1S/C11H14O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h4,6-7H,5H2,1-3H3
InChIKeyVGQSMHFBCKKQHB-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.21
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-5H-1-benzofuran-2-one?
The IUPAC name of 4,4,7a-trimethyl-5H-1-benzofuran-2-one (CID 15558330) is 4,4,7a-trimethyl-5H-1-benzofuran-2-one.
What is the SMILES notation for 4,4,7a-trimethyl-5H-1-benzofuran-2-one?
The canonical SMILES for 4,4,7a-trimethyl-5H-1-benzofuran-2-one is CC1(C)CC=CC2(C)OC(=O)C=C12.
What is the InChIKey of 4,4,7a-trimethyl-5H-1-benzofuran-2-one?
The InChIKey is VGQSMHFBCKKQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h4,6-7H,5H2,1-3H3.
What are the key properties of 4,4,7a-trimethyl-5H-1-benzofuran-2-one?
4,4,7a-trimethyl-5H-1-benzofuran-2-one has a molecular weight of 178.23 g/mol, XLogP of 2.21, 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-5H-1-benzofuran-2-one is sourced from PubChem (CID 15558330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).