2,5,5-trimethylocta-1,6,7-trien-4-one

C11H16O — CID 13456443

IUPAC2,5,5-trimethylocta-1,6,7-trien-4-one
SMILESC=C=CC(C)(C)C(=O)CC(=C)C
InChIInChI=1S/C11H16O/c1-6-7-11(4,5)10(12)8-9(2)3/h7H,1-2,8H2,3-5H3
InChIKeyIREGLMVZRJCGIQ-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.89
Rot. Bonds4

About 2,5,5-trimethylocta-1,6,7-trien-4-one

2,5,5-trimethylocta-1,6,7-trien-4-one (PubChem CID 13456443) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 2,5,5-trimethylocta-1,6,7-trien-4-one.

Molecular Properties

Compound Name2,5,5-trimethylocta-1,6,7-trien-4-one
PubChem CID13456443
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name2,5,5-trimethylocta-1,6,7-trien-4-one
SMILESC=C=CC(C)(C)C(=O)CC(=C)C
InChIInChI=1S/C11H16O/c1-6-7-11(4,5)10(12)8-9(2)3/h7H,1-2,8H2,3-5H3
InChIKeyIREGLMVZRJCGIQ-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.89
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 2,5,5-trimethylocta-1,6,7-trien-4-one?
The IUPAC name of 2,5,5-trimethylocta-1,6,7-trien-4-one (CID 13456443) is 2,5,5-trimethylocta-1,6,7-trien-4-one.
What is the SMILES notation for 2,5,5-trimethylocta-1,6,7-trien-4-one?
The canonical SMILES for 2,5,5-trimethylocta-1,6,7-trien-4-one is C=C=CC(C)(C)C(=O)CC(=C)C.
What is the InChIKey of 2,5,5-trimethylocta-1,6,7-trien-4-one?
The InChIKey is IREGLMVZRJCGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-6-7-11(4,5)10(12)8-9(2)3/h7H,1-2,8H2,3-5H3.
What are the key properties of 2,5,5-trimethylocta-1,6,7-trien-4-one?
2,5,5-trimethylocta-1,6,7-trien-4-one has a molecular weight of 164.25 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethylocta-1,6,7-trien-4-one is sourced from PubChem (CID 13456443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).