3-Butyl-2,4-dioxaspiro[5.5]undec-9-ene

C13H22O2 — CID 20307638

IUPAC3-butyl-2,4-dioxaspiro[5.5]undec-9-ene
SMILESCCCCC1OCC2(CCC=CC2)CO1
InChIInChI=1S/C13H22O2/c1-2-3-7-12-14-10-13(11-15-12)8-5-4-6-9-13/h4-5,12H,2-3,6-11H2,1H3
InChIKeyDYHHIFUDBGCNKW-UHFFFAOYSA-N
MW210.31 g/mol
LogP3.30
Rot. Bonds3

About 3-Butyl-2,4-dioxaspiro[5.5]undec-9-ene

3-Butyl-2,4-dioxaspiro[5.5]undec-9-ene (PubChem CID 20307638) has the molecular formula C13H22O2 and a molecular weight of 210.31 g/mol. Its IUPAC name is 3-butyl-2,4-dioxaspiro[5.5]undec-9-ene.

Molecular Properties

Compound Name3-Butyl-2,4-dioxaspiro[5.5]undec-9-ene
PubChem CID20307638
Molecular FormulaC13H22O2
Molecular Weight210.31 g/mol
Exact Mass210.16
IUPAC Name3-butyl-2,4-dioxaspiro[5.5]undec-9-ene
SMILESCCCCC1OCC2(CCC=CC2)CO1
InChIInChI=1S/C13H22O2/c1-2-3-7-12-14-10-13(11-15-12)8-5-4-6-9-13/h4-5,12H,2-3,6-11H2,1H3
InChIKeyDYHHIFUDBGCNKW-UHFFFAOYSA-N
XLogP3.30
TPSA18.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity215

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,9-Di-3-cyclohexen-1-yl-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 98143
1,3-Dioxane, 2-(2,4-dimethyl-3-cyclohexen-1-yl)-5-methyl-5-(1-methylpropyl)-
CID 16070752
2,4-Dioxaspiro[5.5]undec-8-ene, 3-ethyl-
CID 116562
3-(3-Cyclohexenyl)-2,4-dioxaspiro(5.5)undec-8-ene
CID 15756
2,4-Dioxaspiro(5.5)undec-8-ene, 3-ethyl-8,11(or 9,11)-dimethyl-
CID 172844
2-(Cyclohex-3-en-1-yl)-4,4,6-trimethyl-1,3-dioxane
CID 242720
2,4-Dioxaspiro[5.5]undec-8-ene, 3-(3-cyclohexen-1-yl)-
CID 13782871
3-Cyclohexene-1-orthocarboxylic acid, cyclic ester with 2-(hydroxymethyl)-2-propyl-1,3-propanediol
CID 175768
5-Sec-butyl-2-(4,6-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane
CID 139415167
1,3-Dioxane, 2-[(1R,2R)-2,4-dimethyl-3-cyclohexen1-yl]-5-methyl-5-(1-methylpropyl)-, cis-
CID 165363669
1,3-Dioxane, 2-[(1S,2S)-2,4-dimethyl-3-cyclohexen1-yl]-5-methyl-5-(1-methylpropyl)-, cis-
CID 165363673
1,3-Dioxane, 2-[(1S,2R)-2,4-dimethyl-3-cyclohexen1-yl]-5-methyl-5-(1-methylpropyl)-, cis-
CID 165363674

Frequently Asked Questions

What is the IUPAC name of 3-Butyl-2,4-dioxaspiro[5.5]undec-9-ene?
The IUPAC name of 3-Butyl-2,4-dioxaspiro[5.5]undec-9-ene (CID 20307638) is 3-butyl-2,4-dioxaspiro[5.5]undec-9-ene.
What is the SMILES notation for 3-Butyl-2,4-dioxaspiro[5.5]undec-9-ene?
The canonical SMILES for 3-Butyl-2,4-dioxaspiro[5.5]undec-9-ene is CCCCC1OCC2(CCC=CC2)CO1.
What is the InChIKey of 3-Butyl-2,4-dioxaspiro[5.5]undec-9-ene?
The InChIKey is DYHHIFUDBGCNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-3-7-12-14-10-13(11-15-12)8-5-4-6-9-13/h4-5,12H,2-3,6-11H2,1H3.
What are the key properties of 3-Butyl-2,4-dioxaspiro[5.5]undec-9-ene?
3-Butyl-2,4-dioxaspiro[5.5]undec-9-ene has a molecular weight of 210.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Butyl-2,4-dioxaspiro[5.5]undec-9-ene is sourced from PubChem (CID 20307638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).