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

C9H12O2 — CID 12641304

IUPAC2-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCC1CC2=C(CCCC2=O)O1
InChIInChI=1S/C9H12O2/c1-6-5-7-8(10)3-2-4-9(7)11-6/h6H,2-5H2,1H3
InChIKeyINXVJUGNOVNRPQ-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.80
Rot. Bonds

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

2-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (PubChem CID 12641304) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
PubChem CID12641304
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCC1CC2=C(CCCC2=O)O1
InChIInChI=1S/C9H12O2/c1-6-5-7-8(10)3-2-4-9(7)11-6/h6H,2-5H2,1H3
InChIKeyINXVJUGNOVNRPQ-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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Related Compounds

2-(bromomethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 11413589
2-(2-oxopropyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 11458221
(3Z)-5-methyl-3-(oxolan-2-ylidene)oxolan-2-one
CID 101028557
methyl 2-[(2R)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate
CID 96581521
(4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 170742866
2-methyl-3,4,5,6,7,8-hexahydro-2H-cyclohepta[b]furan
CID 58081409
(2S)-2-(hydroxymethyl)-2,3,4,6,7,8-hexahydrochromen-5-one
CID 11458059
2-(phenoxymethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 102486276
(4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
CID 125477096
2,3,3-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
CID 15618513
(2S,3R)-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydro-1H-quinolin-5-one
CID 130951224
4-methyloxetan-2-one;oxetan-2-one
CID 22715627

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The IUPAC name of 2-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (CID 12641304) is 2-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.
What is the SMILES notation for 2-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The canonical SMILES for 2-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is CC1CC2=C(CCCC2=O)O1.
What is the InChIKey of 2-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The InChIKey is INXVJUGNOVNRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-5-7-8(10)3-2-4-9(7)11-6/h6H,2-5H2,1H3.
What are the key properties of 2-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
2-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-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-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is sourced from PubChem (CID 12641304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).