6,8,8-trimethylnona-2,5-dien-4-one

C12H20O — CID 3024518

IUPAC6,8,8-trimethylnona-2,5-dien-4-one
SMILESCC=CC(=O)C=C(C)CC(C)(C)C
InChIInChI=1S/C12H20O/c1-6-7-11(13)8-10(2)9-12(3,4)5/h6-8H,9H2,1-5H3
InChIKeyRRGOJMZSOZFVKM-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.51
Rot. Bonds3

About 6,8,8-trimethylnona-2,5-dien-4-one

6,8,8-trimethylnona-2,5-dien-4-one (PubChem CID 3024518) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 6,8,8-trimethylnona-2,5-dien-4-one.

Molecular Properties

Compound Name6,8,8-trimethylnona-2,5-dien-4-one
PubChem CID3024518
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name6,8,8-trimethylnona-2,5-dien-4-one
SMILESCC=CC(=O)C=C(C)CC(C)(C)C
InChIInChI=1S/C12H20O/c1-6-7-11(13)8-10(2)9-12(3,4)5/h6-8H,9H2,1-5H3
InChIKeyRRGOJMZSOZFVKM-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Alpha-Ionone
CID 5282108
Pseudoionone
CID 1757003
alpha-Irone
CID 5371002
Methylionone
CID 5371084
tert-Butyl-1,4-benzoquinone
CID 19211
2,5-Di-tert-butylbenzoquinone
CID 17161
Zerumbone
CID 5470187
7-Methyl-3-octen-2-one, (3E)-
CID 5363231
Ionone
CID 24680
5-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-4-penten-3-one
CID 61071
Artemisia ketone
CID 68346
4,8-Dimethyl-3,7-nonadien-2-one
CID 6536892

Frequently Asked Questions

What is the IUPAC name of 6,8,8-trimethylnona-2,5-dien-4-one?
The IUPAC name of 6,8,8-trimethylnona-2,5-dien-4-one (CID 3024518) is 6,8,8-trimethylnona-2,5-dien-4-one.
What is the SMILES notation for 6,8,8-trimethylnona-2,5-dien-4-one?
The canonical SMILES for 6,8,8-trimethylnona-2,5-dien-4-one is CC=CC(=O)C=C(C)CC(C)(C)C.
What is the InChIKey of 6,8,8-trimethylnona-2,5-dien-4-one?
The InChIKey is RRGOJMZSOZFVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-6-7-11(13)8-10(2)9-12(3,4)5/h6-8H,9H2,1-5H3.
What are the key properties of 6,8,8-trimethylnona-2,5-dien-4-one?
6,8,8-trimethylnona-2,5-dien-4-one has a molecular weight of 180.29 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,8-trimethylnona-2,5-dien-4-one is sourced from PubChem (CID 3024518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).