ethane;8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one

C13H20O2 — CID 142133783

IUPACethane;8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESCC.CC1=CC=C(C(C)C)C(=O)C12CO2
InChIInChI=1S/C11H14O2.C2H6/c1-7(2)9-5-4-8(3)11(6-13-11)10(9)12;1-2/h4-5,7H,6H2,1-3H3;1-2H3
InChIKeyHLZGXXGKRKYLAC-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.89
Rot. Bonds1

About ethane;8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one

ethane;8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one (PubChem CID 142133783) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethane;8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one.

Molecular Properties

Compound Nameethane;8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one
PubChem CID142133783
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethane;8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESCC.CC1=CC=C(C(C)C)C(=O)C12CO2
InChIInChI=1S/C11H14O2.C2H6/c1-7(2)9-5-4-8(3)11(6-13-11)10(9)12;1-2/h4-5,7H,6H2,1-3H3;1-2H3
InChIKeyHLZGXXGKRKYLAC-UHFFFAOYSA-N
XLogP2.89
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Periplanone A
CID 72941651
5,7-Ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 12674226
5-Tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 12674227
6,8-Dimethyl-5-prop-2-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 16112349
5,6,7,8-Tetratert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 134869769
5,6,7,8-Tetramethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 134892402
(2S*,3R*)-5,7-di-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 145722642
(3S,6S,7E,11Z)-9-methylidene-6-propan-2-yl-1-oxaspiro[2.9]dodeca-7,11-dien-4-one
CID 10922403
(3R)-5-cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 60104833
(3R)-8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 60104840
(3R)-5-tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 60104841
(3R)-5-tert-butyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 60104843

Frequently Asked Questions

What is the IUPAC name of ethane;8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The IUPAC name of ethane;8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one (CID 142133783) is ethane;8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one.
What is the SMILES notation for ethane;8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The canonical SMILES for ethane;8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one is CC.CC1=CC=C(C(C)C)C(=O)C12CO2.
What is the InChIKey of ethane;8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The InChIKey is HLZGXXGKRKYLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C2H6/c1-7(2)9-5-4-8(3)11(6-13-11)10(9)12;1-2/h4-5,7H,6H2,1-3H3;1-2H3.
What are the key properties of ethane;8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
ethane;8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one has a molecular weight of 208.30 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one is sourced from PubChem (CID 142133783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).