8-ethoxy-3,8-dimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one

C12H16O4 — CID 11572114

IUPAC8-ethoxy-3,8-dimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one
SMILESCCOC1(C)OC(=O)C2=C1OCC(C)=CC2
InChIInChI=1S/C12H16O4/c1-4-15-12(3)10-9(11(13)16-12)6-5-8(2)7-14-10/h5H,4,6-7H2,1-3H3
InChIKeySNBSCLWHSJINSG-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.92
Rot. Bonds2

About 8-ethoxy-3,8-dimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one

8-ethoxy-3,8-dimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one (PubChem CID 11572114) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 8-ethoxy-3,8-dimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one.

Molecular Properties

Compound Name8-ethoxy-3,8-dimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one
PubChem CID11572114
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name8-ethoxy-3,8-dimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one
SMILESCCOC1(C)OC(=O)C2=C1OCC(C)=CC2
InChIInChI=1S/C12H16O4/c1-4-15-12(3)10-9(11(13)16-12)6-5-8(2)7-14-10/h5H,4,6-7H2,1-3H3
InChIKeySNBSCLWHSJINSG-UHFFFAOYSA-N
XLogP1.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-Methoxy-5-oxo-2-prop-1-en-2-ylfuran-2-yl) acetate
CID 57000614
ethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate
CID 121006347
Gmhrgcmrmqzrqs-uhfffaoysa-
CID 11564560
Ffvzdrodvldxoy-uhfffaoysa-
CID 11586438
Iqibandkpvdtga-uhfffaoysa-
CID 11665464
(8R)-8-ethoxy-3,8-dimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one
CID 76764274
3-(2-methylprop-2-enoxy)-4-prop-2-enyl-2H-furan-5-one
CID 86054326
3-(methoxymethoxy)-4-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-furan-5-one
CID 25009281
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one
CID 25009453
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-propan-2-ylpent-2-enoate
CID 53735048
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-propylpent-2-enoate
CID 57315009
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E)-2-propylpent-2-enoate
CID 67895035

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-3,8-dimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one?
The IUPAC name of 8-ethoxy-3,8-dimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one (CID 11572114) is 8-ethoxy-3,8-dimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one.
What is the SMILES notation for 8-ethoxy-3,8-dimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one?
The canonical SMILES for 8-ethoxy-3,8-dimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one is CCOC1(C)OC(=O)C2=C1OCC(C)=CC2.
What is the InChIKey of 8-ethoxy-3,8-dimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one?
The InChIKey is SNBSCLWHSJINSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-15-12(3)10-9(11(13)16-12)6-5-8(2)7-14-10/h5H,4,6-7H2,1-3H3.
What are the key properties of 8-ethoxy-3,8-dimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one?
8-ethoxy-3,8-dimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one has a molecular weight of 224.26 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-3,8-dimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one is sourced from PubChem (CID 11572114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).