5,5-dimethyl-6-(2,4,4-trimethylpentan-2-yloxy)hex-1-en-3-one

C16H30O2 — CID 154937715

IUPAC5,5-dimethyl-6-(2,4,4-trimethylpentan-2-yloxy)hex-1-en-3-one
SMILESC=CC(=O)CC(C)(C)COC(C)(C)CC(C)(C)C
InChIInChI=1S/C16H30O2/c1-9-13(17)10-15(5,6)12-18-16(7,8)11-14(2,3)4/h9H,1,10-12H2,2-8H3
InChIKeySKDZBORMKAIQIU-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.39
Rot. Bonds7

About 5,5-dimethyl-6-(2,4,4-trimethylpentan-2-yloxy)hex-1-en-3-one

5,5-dimethyl-6-(2,4,4-trimethylpentan-2-yloxy)hex-1-en-3-one (PubChem CID 154937715) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 5,5-dimethyl-6-(2,4,4-trimethylpentan-2-yloxy)hex-1-en-3-one.

Molecular Properties

Compound Name5,5-dimethyl-6-(2,4,4-trimethylpentan-2-yloxy)hex-1-en-3-one
PubChem CID154937715
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name5,5-dimethyl-6-(2,4,4-trimethylpentan-2-yloxy)hex-1-en-3-one
SMILESC=CC(=O)CC(C)(C)COC(C)(C)CC(C)(C)C
InChIInChI=1S/C16H30O2/c1-9-13(17)10-15(5,6)12-18-16(7,8)11-14(2,3)4/h9H,1,10-12H2,2-8H3
InChIKeySKDZBORMKAIQIU-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6-(2,4,4-trimethylpentan-2-yloxy)hex-1-en-3-one?
The IUPAC name of 5,5-dimethyl-6-(2,4,4-trimethylpentan-2-yloxy)hex-1-en-3-one (CID 154937715) is 5,5-dimethyl-6-(2,4,4-trimethylpentan-2-yloxy)hex-1-en-3-one.
What is the SMILES notation for 5,5-dimethyl-6-(2,4,4-trimethylpentan-2-yloxy)hex-1-en-3-one?
The canonical SMILES for 5,5-dimethyl-6-(2,4,4-trimethylpentan-2-yloxy)hex-1-en-3-one is C=CC(=O)CC(C)(C)COC(C)(C)CC(C)(C)C.
What is the InChIKey of 5,5-dimethyl-6-(2,4,4-trimethylpentan-2-yloxy)hex-1-en-3-one?
The InChIKey is SKDZBORMKAIQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-9-13(17)10-15(5,6)12-18-16(7,8)11-14(2,3)4/h9H,1,10-12H2,2-8H3.
What are the key properties of 5,5-dimethyl-6-(2,4,4-trimethylpentan-2-yloxy)hex-1-en-3-one?
5,5-dimethyl-6-(2,4,4-trimethylpentan-2-yloxy)hex-1-en-3-one has a molecular weight of 254.41 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6-(2,4,4-trimethylpentan-2-yloxy)hex-1-en-3-one is sourced from PubChem (CID 154937715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).