3-methyl-8-methylidene-2,4,5,8a-tetrahydro-1H-azulen-6-one

C12H16O — CID 21434887

IUPAC3-methyl-8-methylidene-2,4,5,8a-tetrahydro-1H-azulen-6-one
SMILESC=C1CC(=O)CCC2=C(C)CCC12
InChIInChI=1S/C12H16O/c1-8-3-5-12-9(2)7-10(13)4-6-11(8)12/h12H,2-7H2,1H3
InChIKeyZDWXQYRWBIFVJX-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.02
Rot. Bonds

About 3-methyl-8-methylidene-2,4,5,8a-tetrahydro-1H-azulen-6-one

3-methyl-8-methylidene-2,4,5,8a-tetrahydro-1H-azulen-6-one (PubChem CID 21434887) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-methyl-8-methylidene-2,4,5,8a-tetrahydro-1H-azulen-6-one.

Molecular Properties

Compound Name3-methyl-8-methylidene-2,4,5,8a-tetrahydro-1H-azulen-6-one
PubChem CID21434887
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name3-methyl-8-methylidene-2,4,5,8a-tetrahydro-1H-azulen-6-one
SMILESC=C1CC(=O)CCC2=C(C)CCC12
InChIInChI=1S/C12H16O/c1-8-3-5-12-9(2)7-10(13)4-6-11(8)12/h12H,2-7H2,1H3
InChIKeyZDWXQYRWBIFVJX-UHFFFAOYSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.02
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 3-methyl-8-methylidene-2,4,5,8a-tetrahydro-1H-azulen-6-one?
The IUPAC name of 3-methyl-8-methylidene-2,4,5,8a-tetrahydro-1H-azulen-6-one (CID 21434887) is 3-methyl-8-methylidene-2,4,5,8a-tetrahydro-1H-azulen-6-one.
What is the SMILES notation for 3-methyl-8-methylidene-2,4,5,8a-tetrahydro-1H-azulen-6-one?
The canonical SMILES for 3-methyl-8-methylidene-2,4,5,8a-tetrahydro-1H-azulen-6-one is C=C1CC(=O)CCC2=C(C)CCC12.
What is the InChIKey of 3-methyl-8-methylidene-2,4,5,8a-tetrahydro-1H-azulen-6-one?
The InChIKey is ZDWXQYRWBIFVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-8-3-5-12-9(2)7-10(13)4-6-11(8)12/h12H,2-7H2,1H3.
What are the key properties of 3-methyl-8-methylidene-2,4,5,8a-tetrahydro-1H-azulen-6-one?
3-methyl-8-methylidene-2,4,5,8a-tetrahydro-1H-azulen-6-one has a molecular weight of 176.26 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-methylidene-2,4,5,8a-tetrahydro-1H-azulen-6-one is sourced from PubChem (CID 21434887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).