2-butyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-ene

C12H20O2 — CID 10420216

IUPAC2-butyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-ene
SMILESCCCCC1=CC12OCC(C)(C)CO2
InChIInChI=1S/C12H20O2/c1-4-5-6-10-7-12(10)13-8-11(2,3)9-14-12/h7H,4-6,8-9H2,1-3H3
InChIKeyVEORWSIZKDWMAY-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.89
Rot. Bonds3

About 2-butyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-ene

2-butyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-ene (PubChem CID 10420216) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-butyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-ene.

Molecular Properties

Compound Name2-butyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-ene
PubChem CID10420216
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-butyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-ene
SMILESCCCCC1=CC12OCC(C)(C)CO2
InChIInChI=1S/C12H20O2/c1-4-5-6-10-7-12(10)13-8-11(2,3)9-14-12/h7H,4-6,8-9H2,1-3H3
InChIKeyVEORWSIZKDWMAY-UHFFFAOYSA-N
XLogP2.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-ene?
The IUPAC name of 2-butyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-ene (CID 10420216) is 2-butyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-ene.
What is the SMILES notation for 2-butyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-ene?
The canonical SMILES for 2-butyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-ene is CCCCC1=CC12OCC(C)(C)CO2.
What is the InChIKey of 2-butyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-ene?
The InChIKey is VEORWSIZKDWMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-5-6-10-7-12(10)13-8-11(2,3)9-14-12/h7H,4-6,8-9H2,1-3H3.
What are the key properties of 2-butyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-ene?
2-butyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-ene has a molecular weight of 196.29 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-ene is sourced from PubChem (CID 10420216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).