3,4,7-trimethyl-8-methylidene-1-oxaspiro[4.4]non-3-en-2-one

C12H16O2 — CID 45098711

IUPAC3,4,7-trimethyl-8-methylidene-1-oxaspiro[4.4]non-3-en-2-one
SMILESC=C1CC2(CC1C)OC(=O)C(C)=C2C
InChIInChI=1S/C12H16O2/c1-7-5-12(6-8(7)2)10(4)9(3)11(13)14-12/h8H,1,5-6H2,2-4H3
InChIKeyDDLNSDZPYFYLLU-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.60
Rot. Bonds

About 3,4,7-trimethyl-8-methylidene-1-oxaspiro[4.4]non-3-en-2-one

3,4,7-trimethyl-8-methylidene-1-oxaspiro[4.4]non-3-en-2-one (PubChem CID 45098711) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3,4,7-trimethyl-8-methylidene-1-oxaspiro[4.4]non-3-en-2-one.

Molecular Properties

Compound Name3,4,7-trimethyl-8-methylidene-1-oxaspiro[4.4]non-3-en-2-one
PubChem CID45098711
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3,4,7-trimethyl-8-methylidene-1-oxaspiro[4.4]non-3-en-2-one
SMILESC=C1CC2(CC1C)OC(=O)C(C)=C2C
InChIInChI=1S/C12H16O2/c1-7-5-12(6-8(7)2)10(4)9(3)11(13)14-12/h8H,1,5-6H2,2-4H3
InChIKeyDDLNSDZPYFYLLU-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.60
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 3,4,7-trimethyl-8-methylidene-1-oxaspiro[4.4]non-3-en-2-one?
The IUPAC name of 3,4,7-trimethyl-8-methylidene-1-oxaspiro[4.4]non-3-en-2-one (CID 45098711) is 3,4,7-trimethyl-8-methylidene-1-oxaspiro[4.4]non-3-en-2-one.
What is the SMILES notation for 3,4,7-trimethyl-8-methylidene-1-oxaspiro[4.4]non-3-en-2-one?
The canonical SMILES for 3,4,7-trimethyl-8-methylidene-1-oxaspiro[4.4]non-3-en-2-one is C=C1CC2(CC1C)OC(=O)C(C)=C2C.
What is the InChIKey of 3,4,7-trimethyl-8-methylidene-1-oxaspiro[4.4]non-3-en-2-one?
The InChIKey is DDLNSDZPYFYLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-7-5-12(6-8(7)2)10(4)9(3)11(13)14-12/h8H,1,5-6H2,2-4H3.
What are the key properties of 3,4,7-trimethyl-8-methylidene-1-oxaspiro[4.4]non-3-en-2-one?
3,4,7-trimethyl-8-methylidene-1-oxaspiro[4.4]non-3-en-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7-trimethyl-8-methylidene-1-oxaspiro[4.4]non-3-en-2-one is sourced from PubChem (CID 45098711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).