6,6,7,7,8,8-hexamethyl-1,5-dihydrocyclopenta[d]oxepine-2,4-dione

C15H22O3 — CID 639042

IUPAC6,6,7,7,8,8-hexamethyl-1,5-dihydrocyclopenta[d]oxepine-2,4-dione
SMILESCC1(C)C2=C(CC(=O)OC(=O)C2)C(C)(C)C1(C)C
InChIInChI=1S/C15H22O3/c1-13(2)9-7-11(16)18-12(17)8-10(9)14(3,4)15(13,5)6/h7-8H2,1-6H3
InChIKeyQJUDKIBTAOPSAS-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.24
Rot. Bonds

About 6,6,7,7,8,8-hexamethyl-1,5-dihydrocyclopenta[d]oxepine-2,4-dione

6,6,7,7,8,8-hexamethyl-1,5-dihydrocyclopenta[d]oxepine-2,4-dione (PubChem CID 639042) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 6,6,7,7,8,8-hexamethyl-1,5-dihydrocyclopenta[d]oxepine-2,4-dione.

Molecular Properties

Compound Name6,6,7,7,8,8-hexamethyl-1,5-dihydrocyclopenta[d]oxepine-2,4-dione
PubChem CID639042
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name6,6,7,7,8,8-hexamethyl-1,5-dihydrocyclopenta[d]oxepine-2,4-dione
SMILESCC1(C)C2=C(CC(=O)OC(=O)C2)C(C)(C)C1(C)C
InChIInChI=1S/C15H22O3/c1-13(2)9-7-11(16)18-12(17)8-10(9)14(3,4)15(13,5)6/h7-8H2,1-6H3
InChIKeyQJUDKIBTAOPSAS-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6,6,7,7,8,8-hexamethyl-1,5-dihydrocyclopenta[d]oxepine-2,4-dione with MolForge

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Related Compounds

(1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
CID 98524070
3,3,4,4,5,5-hexamethylcyclopentane-1,2-dione
CID 14148814
3a,6a-dimethyl-5,6-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione
CID 58760782
3-methyl-3-propyloxolane-2,5-dione
CID 43134896
1,3,7-trioxecane-4,6,8,10-tetrone
CID 58502714
4,4,5,5,6,6-hexamethylcyclohexane-1,2,3-trione
CID 140639927
3,3-dimethyl-1,4-oxathiane-2,6-dione
CID 87544579
3-propyl-3-silyloxolane-2,5-dione
CID 157396768
4-methyl-4-[4-(1-methyl-3,5-dioxocyclohexyl)phenyl]oxane-2,6-dione
CID 89182206
4,4,5,5-tetramethyloxolan-2-one
CID 547832
(1R,5S)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 95370832
3-ethyl-3-methyloxolane-2,5-dione;methane
CID 157130864

Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8-hexamethyl-1,5-dihydrocyclopenta[d]oxepine-2,4-dione?
The IUPAC name of 6,6,7,7,8,8-hexamethyl-1,5-dihydrocyclopenta[d]oxepine-2,4-dione (CID 639042) is 6,6,7,7,8,8-hexamethyl-1,5-dihydrocyclopenta[d]oxepine-2,4-dione.
What is the SMILES notation for 6,6,7,7,8,8-hexamethyl-1,5-dihydrocyclopenta[d]oxepine-2,4-dione?
The canonical SMILES for 6,6,7,7,8,8-hexamethyl-1,5-dihydrocyclopenta[d]oxepine-2,4-dione is CC1(C)C2=C(CC(=O)OC(=O)C2)C(C)(C)C1(C)C.
What is the InChIKey of 6,6,7,7,8,8-hexamethyl-1,5-dihydrocyclopenta[d]oxepine-2,4-dione?
The InChIKey is QJUDKIBTAOPSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-13(2)9-7-11(16)18-12(17)8-10(9)14(3,4)15(13,5)6/h7-8H2,1-6H3.
What are the key properties of 6,6,7,7,8,8-hexamethyl-1,5-dihydrocyclopenta[d]oxepine-2,4-dione?
6,6,7,7,8,8-hexamethyl-1,5-dihydrocyclopenta[d]oxepine-2,4-dione has a molecular weight of 250.34 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,8,8-hexamethyl-1,5-dihydrocyclopenta[d]oxepine-2,4-dione is sourced from PubChem (CID 639042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).