5-methylspiro[2.5]oct-4-en-8-one

C9H12O — CID 11708065

IUPAC5-methylspiro[2.5]oct-4-en-8-one
SMILESCC1=CC2(CC2)C(=O)CC1
InChIInChI=1S/C9H12O/c1-7-2-3-8(10)9(6-7)4-5-9/h6H,2-5H2,1H3
InChIKeyYHBUHYPCZGWOLH-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.08
Rot. Bonds

About 5-methylspiro[2.5]oct-4-en-8-one

5-methylspiro[2.5]oct-4-en-8-one (PubChem CID 11708065) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 5-methylspiro[2.5]oct-4-en-8-one.

Molecular Properties

Compound Name5-methylspiro[2.5]oct-4-en-8-one
PubChem CID11708065
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name5-methylspiro[2.5]oct-4-en-8-one
SMILESCC1=CC2(CC2)C(=O)CC1
InChIInChI=1S/C9H12O/c1-7-2-3-8(10)9(6-7)4-5-9/h6H,2-5H2,1H3
InChIKeyYHBUHYPCZGWOLH-UHFFFAOYSA-N
XLogP2.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-methylspiro[2.5]oct-4-en-8-one?
The IUPAC name of 5-methylspiro[2.5]oct-4-en-8-one (CID 11708065) is 5-methylspiro[2.5]oct-4-en-8-one.
What is the SMILES notation for 5-methylspiro[2.5]oct-4-en-8-one?
The canonical SMILES for 5-methylspiro[2.5]oct-4-en-8-one is CC1=CC2(CC2)C(=O)CC1.
What is the InChIKey of 5-methylspiro[2.5]oct-4-en-8-one?
The InChIKey is YHBUHYPCZGWOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-7-2-3-8(10)9(6-7)4-5-9/h6H,2-5H2,1H3.
What are the key properties of 5-methylspiro[2.5]oct-4-en-8-one?
5-methylspiro[2.5]oct-4-en-8-one has a molecular weight of 136.19 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylspiro[2.5]oct-4-en-8-one is sourced from PubChem (CID 11708065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).