7,9,9-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one

C12H18O2 — CID 11819964

IUPAC7,9,9-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one
SMILESCC1=CC2(CCC(=O)O2)CC(C)(C)C1
InChIInChI=1S/C12H18O2/c1-9-6-11(2,3)8-12(7-9)5-4-10(13)14-12/h7H,4-6,8H2,1-3H3
InChIKeyBJFCJHOKAJOOER-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.83
Rot. Bonds

About 7,9,9-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one

7,9,9-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one (PubChem CID 11819964) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 7,9,9-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one.

Molecular Properties

Compound Name7,9,9-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one
PubChem CID11819964
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name7,9,9-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one
SMILESCC1=CC2(CCC(=O)O2)CC(C)(C)C1
InChIInChI=1S/C12H18O2/c1-9-6-11(2,3)8-12(7-9)5-4-10(13)14-12/h7H,4-6,8H2,1-3H3
InChIKeyBJFCJHOKAJOOER-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,9,9-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one?
The IUPAC name of 7,9,9-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one (CID 11819964) is 7,9,9-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one.
What is the SMILES notation for 7,9,9-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one?
The canonical SMILES for 7,9,9-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one is CC1=CC2(CCC(=O)O2)CC(C)(C)C1.
What is the InChIKey of 7,9,9-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one?
The InChIKey is BJFCJHOKAJOOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9-6-11(2,3)8-12(7-9)5-4-10(13)14-12/h7H,4-6,8H2,1-3H3.
What are the key properties of 7,9,9-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one?
7,9,9-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9,9-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one is sourced from PubChem (CID 11819964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).