2,6-dimethylocta-1,7-dien-3-one

C10H16O — CID 15840279

IUPAC2,6-dimethylocta-1,7-dien-3-one
SMILESC=CC(C)CCC(=O)C(=C)C
InChIInChI=1S/C10H16O/c1-5-9(4)6-7-10(11)8(2)3/h5,9H,1-2,6-7H2,3-4H3
InChIKeyVVGFGPNQFFVNKV-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.73
Rot. Bonds5

About 2,6-dimethylocta-1,7-dien-3-one

2,6-dimethylocta-1,7-dien-3-one (PubChem CID 15840279) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 2,6-dimethylocta-1,7-dien-3-one.

Molecular Properties

Compound Name2,6-dimethylocta-1,7-dien-3-one
PubChem CID15840279
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name2,6-dimethylocta-1,7-dien-3-one
SMILESC=CC(C)CCC(=O)C(=C)C
InChIInChI=1S/C10H16O/c1-5-9(4)6-7-10(11)8(2)3/h5,9H,1-2,6-7H2,3-4H3
InChIKeyVVGFGPNQFFVNKV-UHFFFAOYSA-N
XLogP2.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylocta-1,7-dien-3-one?
The IUPAC name of 2,6-dimethylocta-1,7-dien-3-one (CID 15840279) is 2,6-dimethylocta-1,7-dien-3-one.
What is the SMILES notation for 2,6-dimethylocta-1,7-dien-3-one?
The canonical SMILES for 2,6-dimethylocta-1,7-dien-3-one is C=CC(C)CCC(=O)C(=C)C.
What is the InChIKey of 2,6-dimethylocta-1,7-dien-3-one?
The InChIKey is VVGFGPNQFFVNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-5-9(4)6-7-10(11)8(2)3/h5,9H,1-2,6-7H2,3-4H3.
What are the key properties of 2,6-dimethylocta-1,7-dien-3-one?
2,6-dimethylocta-1,7-dien-3-one has a molecular weight of 152.24 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylocta-1,7-dien-3-one is sourced from PubChem (CID 15840279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).