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

C11H14O3 — CID 11586438

IUPAC3,8,8-trimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one
SMILESCC1=CCC2=C(OC1)C(C)(C)OC2=O
InChIInChI=1S/C11H14O3/c1-7-4-5-8-9(13-6-7)11(2,3)14-10(8)12/h4H,5-6H2,1-3H3
InChIKeyFFVZDRODVLDXOY-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.94
Rot. Bonds

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

3,8,8-trimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one (PubChem CID 11586438) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3,8,8-trimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one.

Molecular Properties

Compound Name3,8,8-trimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one
PubChem CID11586438
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3,8,8-trimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one
SMILESCC1=CCC2=C(OC1)C(C)(C)OC2=O
InChIInChI=1S/C11H14O3/c1-7-4-5-8-9(13-6-7)11(2,3)14-10(8)12/h4H,5-6H2,1-3H3
InChIKeyFFVZDRODVLDXOY-UHFFFAOYSA-N
XLogP1.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,8,8-trimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one?
The IUPAC name of 3,8,8-trimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one (CID 11586438) is 3,8,8-trimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one.
What is the SMILES notation for 3,8,8-trimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one?
The canonical SMILES for 3,8,8-trimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one is CC1=CCC2=C(OC1)C(C)(C)OC2=O.
What is the InChIKey of 3,8,8-trimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one?
The InChIKey is FFVZDRODVLDXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7-4-5-8-9(13-6-7)11(2,3)14-10(8)12/h4H,5-6H2,1-3H3.
What are the key properties of 3,8,8-trimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one?
3,8,8-trimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one has a molecular weight of 194.23 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,8-trimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one is sourced from PubChem (CID 11586438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).