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

C9H10O3 — CID 130028271

IUPAC7-methyl-3,4,5,7-tetrahydro-2-benzofuran-1,6-dione
SMILESCC1C(=O)CCC2=C1C(=O)OC2
InChIInChI=1S/C9H10O3/c1-5-7(10)3-2-6-4-12-9(11)8(5)6/h5H,2-4H2,1H3
InChIKeyUUZIPJYRNIGDOR-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.84
Rot. Bonds

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

7-methyl-3,4,5,7-tetrahydro-2-benzofuran-1,6-dione (PubChem CID 130028271) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 7-methyl-3,4,5,7-tetrahydro-2-benzofuran-1,6-dione.

Molecular Properties

Compound Name7-methyl-3,4,5,7-tetrahydro-2-benzofuran-1,6-dione
PubChem CID130028271
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name7-methyl-3,4,5,7-tetrahydro-2-benzofuran-1,6-dione
SMILESCC1C(=O)CCC2=C1C(=O)OC2
InChIInChI=1S/C9H10O3/c1-5-7(10)3-2-6-4-12-9(11)8(5)6/h5H,2-4H2,1H3
InChIKeyUUZIPJYRNIGDOR-UHFFFAOYSA-N
XLogP0.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-methyl-3,4,5,7-tetrahydro-2-benzofuran-1,6-dione with MolForge

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Related Compounds

(2S,4S,5R)-5-methyl-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-ene-7,12-dione
CID 10398064
2-methyl-3-methylidenecyclopentan-1-one
CID 58905861
(E)-2-(hydroxymethyl)-3-[(4R,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoic acid
CID 38354733
4-methyl-4,7-dihydro-3H-furo[3,4-b]pyridin-5-one
CID 123138256
5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one
CID 84655541
(6E,10S)-7-methyl-10-(5-methylhex-4-enyl)-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one
CID 163041881
3-methylcycloheptane-1,2,4-trione
CID 140640059
8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
CID 57232105
3-methyl-1,4-oxathiane-2,5-dione
CID 171383827
(5R)-5-methyloxepan-2-one
CID 11434959
ethane;3-propan-2-yloxolane-2,4-dione
CID 169243997
2-methyl-8-phenyl-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 21018872

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3,4,5,7-tetrahydro-2-benzofuran-1,6-dione?
The IUPAC name of 7-methyl-3,4,5,7-tetrahydro-2-benzofuran-1,6-dione (CID 130028271) is 7-methyl-3,4,5,7-tetrahydro-2-benzofuran-1,6-dione.
What is the SMILES notation for 7-methyl-3,4,5,7-tetrahydro-2-benzofuran-1,6-dione?
The canonical SMILES for 7-methyl-3,4,5,7-tetrahydro-2-benzofuran-1,6-dione is CC1C(=O)CCC2=C1C(=O)OC2.
What is the InChIKey of 7-methyl-3,4,5,7-tetrahydro-2-benzofuran-1,6-dione?
The InChIKey is UUZIPJYRNIGDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-5-7(10)3-2-6-4-12-9(11)8(5)6/h5H,2-4H2,1H3.
What are the key properties of 7-methyl-3,4,5,7-tetrahydro-2-benzofuran-1,6-dione?
7-methyl-3,4,5,7-tetrahydro-2-benzofuran-1,6-dione has a molecular weight of 166.18 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3,4,5,7-tetrahydro-2-benzofuran-1,6-dione is sourced from PubChem (CID 130028271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).