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

C12H18O2 — CID 82254172

IUPAC2-methyl-2-propyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESCCCC1(C)CC2=C(CCCC2=O)O1
InChIInChI=1S/C12H18O2/c1-3-7-12(2)8-9-10(13)5-4-6-11(9)14-12/h3-8H2,1-2H3
InChIKeyXHPCDVYLXNDJGJ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.97
Rot. Bonds2

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

2-methyl-2-propyl-3,5,6,7-tetrahydro-1-benzofuran-4-one (PubChem CID 82254172) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-methyl-2-propyl-3,5,6,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2-methyl-2-propyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
PubChem CID82254172
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-methyl-2-propyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESCCCC1(C)CC2=C(CCCC2=O)O1
InChIInChI=1S/C12H18O2/c1-3-7-12(2)8-9-10(13)5-4-6-11(9)14-12/h3-8H2,1-2H3
InChIKeyXHPCDVYLXNDJGJ-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-propyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 2-methyl-2-propyl-3,5,6,7-tetrahydro-1-benzofuran-4-one (CID 82254172) is 2-methyl-2-propyl-3,5,6,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 2-methyl-2-propyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 2-methyl-2-propyl-3,5,6,7-tetrahydro-1-benzofuran-4-one is CCCC1(C)CC2=C(CCCC2=O)O1.
What is the InChIKey of 2-methyl-2-propyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is XHPCDVYLXNDJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-7-12(2)8-9-10(13)5-4-6-11(9)14-12/h3-8H2,1-2H3.
What are the key properties of 2-methyl-2-propyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
2-methyl-2-propyl-3,5,6,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 194.27 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-propyl-3,5,6,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 82254172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).