3-methyl-3-prop-2-ynoxy-1,4-dioxaspiro[4.5]decane

C12H18O3 — CID 169448035

IUPAC3-methyl-3-prop-2-ynoxy-1,4-dioxaspiro[4.5]decane
SMILESC#CCOC1(C)COC2(CCCCC2)O1
InChIInChI=1S/C12H18O3/c1-3-9-13-11(2)10-14-12(15-11)7-5-4-6-8-12/h1H,4-10H2,2H3
InChIKeyUEQLCWNJLZMCQF-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds2

About 3-methyl-3-prop-2-ynoxy-1,4-dioxaspiro[4.5]decane

3-methyl-3-prop-2-ynoxy-1,4-dioxaspiro[4.5]decane (PubChem CID 169448035) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-methyl-3-prop-2-ynoxy-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name3-methyl-3-prop-2-ynoxy-1,4-dioxaspiro[4.5]decane
PubChem CID169448035
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-methyl-3-prop-2-ynoxy-1,4-dioxaspiro[4.5]decane
SMILESC#CCOC1(C)COC2(CCCCC2)O1
InChIInChI=1S/C12H18O3/c1-3-9-13-11(2)10-14-12(15-11)7-5-4-6-8-12/h1H,4-10H2,2H3
InChIKeyUEQLCWNJLZMCQF-UHFFFAOYSA-N
XLogP2.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-prop-2-ynoxy-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 3-methyl-3-prop-2-ynoxy-1,4-dioxaspiro[4.5]decane (CID 169448035) is 3-methyl-3-prop-2-ynoxy-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 3-methyl-3-prop-2-ynoxy-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 3-methyl-3-prop-2-ynoxy-1,4-dioxaspiro[4.5]decane is C#CCOC1(C)COC2(CCCCC2)O1.
What is the InChIKey of 3-methyl-3-prop-2-ynoxy-1,4-dioxaspiro[4.5]decane?
The InChIKey is UEQLCWNJLZMCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-9-13-11(2)10-14-12(15-11)7-5-4-6-8-12/h1H,4-10H2,2H3.
What are the key properties of 3-methyl-3-prop-2-ynoxy-1,4-dioxaspiro[4.5]decane?
3-methyl-3-prop-2-ynoxy-1,4-dioxaspiro[4.5]decane has a molecular weight of 210.27 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-prop-2-ynoxy-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 169448035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).