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

C9H12O2 — CID 12933200

IUPAC2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-one
SMILESCC1OC2=C(CCCC2)C1=O
InChIInChI=1S/C9H12O2/c1-6-9(10)7-4-2-3-5-8(7)11-6/h6H,2-5H2,1H3
InChIKeyKPHJWGQMXYIHFA-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.80
Rot. Bonds

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

2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-one (PubChem CID 12933200) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-one.

Molecular Properties

Compound Name2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-one
PubChem CID12933200
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-one
SMILESCC1OC2=C(CCCC2)C1=O
InChIInChI=1S/C9H12O2/c1-6-9(10)7-4-2-3-5-8(7)11-6/h6H,2-5H2,1H3
InChIKeyKPHJWGQMXYIHFA-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-one?
The IUPAC name of 2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-one (CID 12933200) is 2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-one.
What is the SMILES notation for 2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-one?
The canonical SMILES for 2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-one is CC1OC2=C(CCCC2)C1=O.
What is the InChIKey of 2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-one?
The InChIKey is KPHJWGQMXYIHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-9(10)7-4-2-3-5-8(7)11-6/h6H,2-5H2,1H3.
What are the key properties of 2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-one?
2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-one is sourced from PubChem (CID 12933200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).