5-cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one

C14H18O2 — CID 23519162

IUPAC5-cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESCC1=CC=C(C2CCCCC2)C(=O)C12CO2
InChIInChI=1S/C14H18O2/c1-10-7-8-12(11-5-3-2-4-6-11)13(15)14(10)9-16-14/h7-8,11H,2-6,9H2,1H3
InChIKeyLJZVXCRGCXZEIX-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.79
Rot. Bonds1

About 5-cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one

5-cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (PubChem CID 23519162) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 5-cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.

Molecular Properties

Compound Name5-cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
PubChem CID23519162
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name5-cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESCC1=CC=C(C2CCCCC2)C(=O)C12CO2
InChIInChI=1S/C14H18O2/c1-10-7-8-12(11-5-3-2-4-6-11)13(15)14(10)9-16-14/h7-8,11H,2-6,9H2,1H3
InChIKeyLJZVXCRGCXZEIX-UHFFFAOYSA-N
XLogP2.79
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.79
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

Phomactin R
CID 146684486
Spiro[5,6,7,8-tetrahydronaphthalene-1,2'-oxirane]-2-one
CID 11084410
spiro[2,3-dihydro-1H-indene-4,2'-oxirane]-5-one
CID 24752228
(3S,5R,8E,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
CID 133083326
(3S,5R,12S,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
CID 172014721
Spiro[5,6,7,8-tetrahydronaphthalene-2,2'-oxirane]-1-one
CID 11355803
(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-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 60104843
1a,2,3,4-Tetrahydronaphtho[1,8a-b]oxiren-8-one
CID 60116994
(1S,2R,6S)-4-cyclohexyl-1-methylspiro[bicyclo[4.1.0]hept-4-ene-2,2'-oxirane]-3-one
CID 89171201
6-Pentyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione
CID 141040292

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The IUPAC name of 5-cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (CID 23519162) is 5-cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.
What is the SMILES notation for 5-cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The canonical SMILES for 5-cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is CC1=CC=C(C2CCCCC2)C(=O)C12CO2.
What is the InChIKey of 5-cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The InChIKey is LJZVXCRGCXZEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-10-7-8-12(11-5-3-2-4-6-11)13(15)14(10)9-16-14/h7-8,11H,2-6,9H2,1H3.
What are the key properties of 5-cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
5-cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one has a molecular weight of 218.30 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is sourced from PubChem (CID 23519162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).