3,3-dimethyl-1-oxaspiro[3.6]decan-2-one

C11H18O2 — CID 14540537

IUPAC3,3-dimethyl-1-oxaspiro[3.6]decan-2-one
SMILESCC1(C)C(=O)OC12CCCCCC2
InChIInChI=1S/C11H18O2/c1-10(2)9(12)13-11(10)7-5-3-4-6-8-11/h3-8H2,1-2H3
InChIKeyZKLRMHFRXUXEDW-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.66
Rot. Bonds

About 3,3-dimethyl-1-oxaspiro[3.6]decan-2-one

3,3-dimethyl-1-oxaspiro[3.6]decan-2-one (PubChem CID 14540537) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3,3-dimethyl-1-oxaspiro[3.6]decan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-oxaspiro[3.6]decan-2-one
PubChem CID14540537
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3,3-dimethyl-1-oxaspiro[3.6]decan-2-one
SMILESCC1(C)C(=O)OC12CCCCCC2
InChIInChI=1S/C11H18O2/c1-10(2)9(12)13-11(10)7-5-3-4-6-8-11/h3-8H2,1-2H3
InChIKeyZKLRMHFRXUXEDW-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-oxaspiro[3.6]decan-2-one?
The IUPAC name of 3,3-dimethyl-1-oxaspiro[3.6]decan-2-one (CID 14540537) is 3,3-dimethyl-1-oxaspiro[3.6]decan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-oxaspiro[3.6]decan-2-one?
The canonical SMILES for 3,3-dimethyl-1-oxaspiro[3.6]decan-2-one is CC1(C)C(=O)OC12CCCCCC2.
What is the InChIKey of 3,3-dimethyl-1-oxaspiro[3.6]decan-2-one?
The InChIKey is ZKLRMHFRXUXEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-10(2)9(12)13-11(10)7-5-3-4-6-8-11/h3-8H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-oxaspiro[3.6]decan-2-one?
3,3-dimethyl-1-oxaspiro[3.6]decan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-oxaspiro[3.6]decan-2-one is sourced from PubChem (CID 14540537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).