6,6-dimethyl-9-(3-methyloxiran-2-yl)-1,4-dioxaspiro[4.5]decane

C13H22O3 — CID 559604

IUPAC6,6-dimethyl-9-(3-methyloxiran-2-yl)-1,4-dioxaspiro[4.5]decane
SMILESCC1OC1C1CCC(C)(C)C2(C1)OCCO2
InChIInChI=1S/C13H22O3/c1-9-11(16-9)10-4-5-12(2,3)13(8-10)14-6-7-15-13/h9-11H,4-8H2,1-3H3
InChIKeyQMYMTJPYPOWMQM-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.34
Rot. Bonds1

About 6,6-dimethyl-9-(3-methyloxiran-2-yl)-1,4-dioxaspiro[4.5]decane

6,6-dimethyl-9-(3-methyloxiran-2-yl)-1,4-dioxaspiro[4.5]decane (PubChem CID 559604) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 6,6-dimethyl-9-(3-methyloxiran-2-yl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name6,6-dimethyl-9-(3-methyloxiran-2-yl)-1,4-dioxaspiro[4.5]decane
PubChem CID559604
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name6,6-dimethyl-9-(3-methyloxiran-2-yl)-1,4-dioxaspiro[4.5]decane
SMILESCC1OC1C1CCC(C)(C)C2(C1)OCCO2
InChIInChI=1S/C13H22O3/c1-9-11(16-9)10-4-5-12(2,3)13(8-10)14-6-7-15-13/h9-11H,4-8H2,1-3H3
InChIKeyQMYMTJPYPOWMQM-UHFFFAOYSA-N
XLogP2.34
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-9-(3-methyloxiran-2-yl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 6,6-dimethyl-9-(3-methyloxiran-2-yl)-1,4-dioxaspiro[4.5]decane (CID 559604) is 6,6-dimethyl-9-(3-methyloxiran-2-yl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 6,6-dimethyl-9-(3-methyloxiran-2-yl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 6,6-dimethyl-9-(3-methyloxiran-2-yl)-1,4-dioxaspiro[4.5]decane is CC1OC1C1CCC(C)(C)C2(C1)OCCO2.
What is the InChIKey of 6,6-dimethyl-9-(3-methyloxiran-2-yl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is QMYMTJPYPOWMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9-11(16-9)10-4-5-12(2,3)13(8-10)14-6-7-15-13/h9-11H,4-8H2,1-3H3.
What are the key properties of 6,6-dimethyl-9-(3-methyloxiran-2-yl)-1,4-dioxaspiro[4.5]decane?
6,6-dimethyl-9-(3-methyloxiran-2-yl)-1,4-dioxaspiro[4.5]decane has a molecular weight of 226.32 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-9-(3-methyloxiran-2-yl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 559604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).