2,6-dimethyl-9-(oxepan-2-yl)non-2-en-5-one

C17H30O2 — CID 154202637

IUPAC2,6-dimethyl-9-(oxepan-2-yl)non-2-en-5-one
SMILESCC(C)=CCC(=O)C(C)CCCC1CCCCCO1
InChIInChI=1S/C17H30O2/c1-14(2)11-12-17(18)15(3)8-7-10-16-9-5-4-6-13-19-16/h11,15-16H,4-10,12-13H2,1-3H3
InChIKeyZZEJHVBLORUDHG-UHFFFAOYSA-N
MW266.42 g/mol
LogP4.68
Rot. Bonds7

About 2,6-dimethyl-9-(oxepan-2-yl)non-2-en-5-one

2,6-dimethyl-9-(oxepan-2-yl)non-2-en-5-one (PubChem CID 154202637) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 2,6-dimethyl-9-(oxepan-2-yl)non-2-en-5-one.

Molecular Properties

Compound Name2,6-dimethyl-9-(oxepan-2-yl)non-2-en-5-one
PubChem CID154202637
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name2,6-dimethyl-9-(oxepan-2-yl)non-2-en-5-one
SMILESCC(C)=CCC(=O)C(C)CCCC1CCCCCO1
InChIInChI=1S/C17H30O2/c1-14(2)11-12-17(18)15(3)8-7-10-16-9-5-4-6-13-19-16/h11,15-16H,4-10,12-13H2,1-3H3
InChIKeyZZEJHVBLORUDHG-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate
CID 155528335
(1R,4S,7S,8E,12R)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one
CID 23247442
(1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one
CID 23247443
(1S,4S,7R,8Z,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one
CID 162915845
triangulene C
CID 162915844
pentan-3-yl (2S,5S)-2-fluoro-5,9-dimethyldec-8-enoate
CID 177852106
(1S,4R,8E,10E,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one
CID 162969453
(1S,4R,8Z,10Z,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one
CID 162969454
(4S,7S,8E,12R)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one
CID 24202895
(4s,5s)-13-Acetoxygermacrone
CID 156025411
Sinularone B
CID 6443381
(1S,4R,8Z,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one
CID 162969452

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-9-(oxepan-2-yl)non-2-en-5-one?
The IUPAC name of 2,6-dimethyl-9-(oxepan-2-yl)non-2-en-5-one (CID 154202637) is 2,6-dimethyl-9-(oxepan-2-yl)non-2-en-5-one.
What is the SMILES notation for 2,6-dimethyl-9-(oxepan-2-yl)non-2-en-5-one?
The canonical SMILES for 2,6-dimethyl-9-(oxepan-2-yl)non-2-en-5-one is CC(C)=CCC(=O)C(C)CCCC1CCCCCO1.
What is the InChIKey of 2,6-dimethyl-9-(oxepan-2-yl)non-2-en-5-one?
The InChIKey is ZZEJHVBLORUDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-14(2)11-12-17(18)15(3)8-7-10-16-9-5-4-6-13-19-16/h11,15-16H,4-10,12-13H2,1-3H3.
What are the key properties of 2,6-dimethyl-9-(oxepan-2-yl)non-2-en-5-one?
2,6-dimethyl-9-(oxepan-2-yl)non-2-en-5-one has a molecular weight of 266.42 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-9-(oxepan-2-yl)non-2-en-5-one is sourced from PubChem (CID 154202637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).