3-butyl-1,7-dioxaspiro[5.5]undec-2-ene

C13H22O2 — CID 10774829

IUPAC3-butyl-1,7-dioxaspiro[5.5]undec-2-ene
SMILESCCCCC1=COC2(CCCCO2)CC1
InChIInChI=1S/C13H22O2/c1-2-3-6-12-7-9-13(15-11-12)8-4-5-10-14-13/h11H,2-10H2,1H3
InChIKeyZCJSXJPTHSYYMV-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.77
Rot. Bonds3

About 3-butyl-1,7-dioxaspiro[5.5]undec-2-ene

3-butyl-1,7-dioxaspiro[5.5]undec-2-ene (PubChem CID 10774829) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-butyl-1,7-dioxaspiro[5.5]undec-2-ene.

Molecular Properties

Compound Name3-butyl-1,7-dioxaspiro[5.5]undec-2-ene
PubChem CID10774829
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-butyl-1,7-dioxaspiro[5.5]undec-2-ene
SMILESCCCCC1=COC2(CCCCO2)CC1
InChIInChI=1S/C13H22O2/c1-2-3-6-12-7-9-13(15-11-12)8-4-5-10-14-13/h11H,2-10H2,1H3
InChIKeyZCJSXJPTHSYYMV-UHFFFAOYSA-N
XLogP3.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,7-dioxaspiro[5.5]undec-2-ene?
The IUPAC name of 3-butyl-1,7-dioxaspiro[5.5]undec-2-ene (CID 10774829) is 3-butyl-1,7-dioxaspiro[5.5]undec-2-ene.
What is the SMILES notation for 3-butyl-1,7-dioxaspiro[5.5]undec-2-ene?
The canonical SMILES for 3-butyl-1,7-dioxaspiro[5.5]undec-2-ene is CCCCC1=COC2(CCCCO2)CC1.
What is the InChIKey of 3-butyl-1,7-dioxaspiro[5.5]undec-2-ene?
The InChIKey is ZCJSXJPTHSYYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-3-6-12-7-9-13(15-11-12)8-4-5-10-14-13/h11H,2-10H2,1H3.
What are the key properties of 3-butyl-1,7-dioxaspiro[5.5]undec-2-ene?
3-butyl-1,7-dioxaspiro[5.5]undec-2-ene has a molecular weight of 210.32 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,7-dioxaspiro[5.5]undec-2-ene is sourced from PubChem (CID 10774829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).