2,6,7-trimethyl-1,4-dioxaspiro[2.4]heptan-5-one

C8H12O3 — CID 139245018

IUPAC2,6,7-trimethyl-1,4-dioxaspiro[2.4]heptan-5-one
SMILESCC1C(=O)OC2(OC2C)C1C
InChIInChI=1S/C8H12O3/c1-4-5(2)8(6(3)10-8)11-7(4)9/h4-6H,1-3H3
InChIKeyIBKZNCQAAOHHCV-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.93
Rot. Bonds

About 2,6,7-trimethyl-1,4-dioxaspiro[2.4]heptan-5-one

2,6,7-trimethyl-1,4-dioxaspiro[2.4]heptan-5-one (PubChem CID 139245018) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2,6,7-trimethyl-1,4-dioxaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name2,6,7-trimethyl-1,4-dioxaspiro[2.4]heptan-5-one
PubChem CID139245018
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2,6,7-trimethyl-1,4-dioxaspiro[2.4]heptan-5-one
SMILESCC1C(=O)OC2(OC2C)C1C
InChIInChI=1S/C8H12O3/c1-4-5(2)8(6(3)10-8)11-7(4)9/h4-6H,1-3H3
InChIKeyIBKZNCQAAOHHCV-UHFFFAOYSA-N
XLogP0.93
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.93
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 2,6,7-trimethyl-1,4-dioxaspiro[2.4]heptan-5-one?
The IUPAC name of 2,6,7-trimethyl-1,4-dioxaspiro[2.4]heptan-5-one (CID 139245018) is 2,6,7-trimethyl-1,4-dioxaspiro[2.4]heptan-5-one.
What is the SMILES notation for 2,6,7-trimethyl-1,4-dioxaspiro[2.4]heptan-5-one?
The canonical SMILES for 2,6,7-trimethyl-1,4-dioxaspiro[2.4]heptan-5-one is CC1C(=O)OC2(OC2C)C1C.
What is the InChIKey of 2,6,7-trimethyl-1,4-dioxaspiro[2.4]heptan-5-one?
The InChIKey is IBKZNCQAAOHHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-5(2)8(6(3)10-8)11-7(4)9/h4-6H,1-3H3.
What are the key properties of 2,6,7-trimethyl-1,4-dioxaspiro[2.4]heptan-5-one?
2,6,7-trimethyl-1,4-dioxaspiro[2.4]heptan-5-one has a molecular weight of 156.18 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7-trimethyl-1,4-dioxaspiro[2.4]heptan-5-one is sourced from PubChem (CID 139245018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).