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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Related Compounds

3,3-Dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one
CID 2732728
2-(Iodomethyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
CID 11323777
6,6-Dimethyl-2,3,6,7-tetrahydrobenzofuran-4(5h)-one
CID 15618901
6,6-Dimethyl-2,3,4,5,6,7-hexahydrobenzo[b]furan-3,4-dione
CID 905888
2-Cyclopentyl-3-methoxy-cyclohex-2-enone
CID 22260071
2-methoxy-2,6,6-trimethyl-5,7-dihydro-3H-1-benzofuran-4-one
CID 13720824
2,3,3-Trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
CID 15618513
2-Cyclopentyl-3-methoxy-5-methylcyclohex-2-en-1-one
CID 12044632
3-Ethyl-6,6-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 14509549
3,6,6-Trimethyl-3,5,6,7-tetrahydro-1-benzo-furan-4(2h)-one
CID 15618904
3,3,5,5,8,8-Hexamethyl-7-oxabicyclo[4.3.0]non-1(6)-ene-2,4-dione
CID 90993214
2-Cyclopentyl-3-methoxy-4-methylcyclohex-2-en-1-one
CID 101169308

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).