2,6,6-trimethylnona-1,8-dien-5-one

C12H20O — CID 11745241

IUPAC2,6,6-trimethylnona-1,8-dien-5-one
SMILESC=CCC(C)(C)C(=O)CCC(=C)C
InChIInChI=1S/C12H20O/c1-6-9-12(4,5)11(13)8-7-10(2)3/h6H,1-2,7-9H2,3-5H3
InChIKeyVBURBDMQUVGOQW-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.51
Rot. Bonds6

About 2,6,6-trimethylnona-1,8-dien-5-one

2,6,6-trimethylnona-1,8-dien-5-one (PubChem CID 11745241) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2,6,6-trimethylnona-1,8-dien-5-one.

Molecular Properties

Compound Name2,6,6-trimethylnona-1,8-dien-5-one
PubChem CID11745241
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2,6,6-trimethylnona-1,8-dien-5-one
SMILESC=CCC(C)(C)C(=O)CCC(=C)C
InChIInChI=1S/C12H20O/c1-6-9-12(4,5)11(13)8-7-10(2)3/h6H,1-2,7-9H2,3-5H3
InChIKeyVBURBDMQUVGOQW-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.51
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 2,6,6-trimethylnona-1,8-dien-5-one?
The IUPAC name of 2,6,6-trimethylnona-1,8-dien-5-one (CID 11745241) is 2,6,6-trimethylnona-1,8-dien-5-one.
What is the SMILES notation for 2,6,6-trimethylnona-1,8-dien-5-one?
The canonical SMILES for 2,6,6-trimethylnona-1,8-dien-5-one is C=CCC(C)(C)C(=O)CCC(=C)C.
What is the InChIKey of 2,6,6-trimethylnona-1,8-dien-5-one?
The InChIKey is VBURBDMQUVGOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-6-9-12(4,5)11(13)8-7-10(2)3/h6H,1-2,7-9H2,3-5H3.
What are the key properties of 2,6,6-trimethylnona-1,8-dien-5-one?
2,6,6-trimethylnona-1,8-dien-5-one has a molecular weight of 180.29 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethylnona-1,8-dien-5-one is sourced from PubChem (CID 11745241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).