3,4-dimethyl-2-oxaspiro[4.5]dec-3-en-1-one

C11H16O2 — CID 163647900

IUPAC3,4-dimethyl-2-oxaspiro[4.5]dec-3-en-1-one
SMILESCC1=C(C)C2(CCCCC2)C(=O)O1
InChIInChI=1S/C11H16O2/c1-8-9(2)13-10(12)11(8)6-4-3-5-7-11/h3-7H2,1-2H3
InChIKeyPXSROLYFKZODRU-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.79
Rot. Bonds

About 3,4-dimethyl-2-oxaspiro[4.5]dec-3-en-1-one

3,4-dimethyl-2-oxaspiro[4.5]dec-3-en-1-one (PubChem CID 163647900) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3,4-dimethyl-2-oxaspiro[4.5]dec-3-en-1-one.

Molecular Properties

Compound Name3,4-dimethyl-2-oxaspiro[4.5]dec-3-en-1-one
PubChem CID163647900
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3,4-dimethyl-2-oxaspiro[4.5]dec-3-en-1-one
SMILESCC1=C(C)C2(CCCCC2)C(=O)O1
InChIInChI=1S/C11H16O2/c1-8-9(2)13-10(12)11(8)6-4-3-5-7-11/h3-7H2,1-2H3
InChIKeyPXSROLYFKZODRU-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-oxaspiro[4.5]dec-3-en-1-one?
The IUPAC name of 3,4-dimethyl-2-oxaspiro[4.5]dec-3-en-1-one (CID 163647900) is 3,4-dimethyl-2-oxaspiro[4.5]dec-3-en-1-one.
What is the SMILES notation for 3,4-dimethyl-2-oxaspiro[4.5]dec-3-en-1-one?
The canonical SMILES for 3,4-dimethyl-2-oxaspiro[4.5]dec-3-en-1-one is CC1=C(C)C2(CCCCC2)C(=O)O1.
What is the InChIKey of 3,4-dimethyl-2-oxaspiro[4.5]dec-3-en-1-one?
The InChIKey is PXSROLYFKZODRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8-9(2)13-10(12)11(8)6-4-3-5-7-11/h3-7H2,1-2H3.
What are the key properties of 3,4-dimethyl-2-oxaspiro[4.5]dec-3-en-1-one?
3,4-dimethyl-2-oxaspiro[4.5]dec-3-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-oxaspiro[4.5]dec-3-en-1-one is sourced from PubChem (CID 163647900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).