3-methyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one

C9H10O3 — CID 11665464

IUPAC3-methyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one
SMILESCC1=CCC2=C(COC2=O)OC1
InChIInChI=1S/C9H10O3/c1-6-2-3-7-8(11-4-6)5-12-9(7)10/h2H,3-5H2,1H3
InChIKeyIQIBANDKPVDTGA-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.16
Rot. Bonds

About 3-methyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one

3-methyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one (PubChem CID 11665464) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-methyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one.

Molecular Properties

Compound Name3-methyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one
PubChem CID11665464
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name3-methyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one
SMILESCC1=CCC2=C(COC2=O)OC1
InChIInChI=1S/C9H10O3/c1-6-2-3-7-8(11-4-6)5-12-9(7)10/h2H,3-5H2,1H3
InChIKeyIQIBANDKPVDTGA-UHFFFAOYSA-N
XLogP1.16
TPSA35.53 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 ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-methylene-, ethyl ester
CID 11116447
2(5H)-Furanone, 4-methoxy-3-(4-pentenyl)-
CID 11458054
2,3-dimethyl-4-prop-2-enyl-2H-furan-5-one
CID 14200711
2,4-diethyl-2H-furan-5-one
CID 68023935
ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate
CID 10512168
ethyl (2Z)-2-ethylidene-5-methyl-3H-furan-4-carboxylate
CID 10856120
[(2R)-2-[(Z)-but-2-en-2-yl]-5-oxo-2H-furan-3-yl] acetate
CID 102186233
5-oxo-4-prop-2-enyl-2H-furan-3-olate
CID 134830830
methyl 2-methyl-4H-pyran-3-carboxylate
CID 135019691
Ethyl 2-acetylpent-4-enoate, sodium salt
CID 119057904
4-Hydroxy-3-(3-methylbut-2-en-1-yl)furan-2(5H)-one
CID 54714460
2-methoxyethyl (2E)-2-(oxolan-2-ylidene)acetate
CID 10899362

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one?
The IUPAC name of 3-methyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one (CID 11665464) is 3-methyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one.
What is the SMILES notation for 3-methyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one?
The canonical SMILES for 3-methyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one is CC1=CCC2=C(COC2=O)OC1.
What is the InChIKey of 3-methyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one?
The InChIKey is IQIBANDKPVDTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-6-2-3-7-8(11-4-6)5-12-9(7)10/h2H,3-5H2,1H3.
What are the key properties of 3-methyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one?
3-methyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one has a molecular weight of 166.18 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one is sourced from PubChem (CID 11665464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).