9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]dec-4-ene-2,7-dione

C16H28O3 — CID 58836499

IUPAC9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]dec-4-ene-2,7-dione
SMILESCC(C)(C)CC(=O)CC=CCC(=O)COC(C)(C)C
InChIInChI=1S/C16H28O3/c1-15(2,3)11-13(17)9-7-8-10-14(18)12-19-16(4,5)6/h7-8H,9-12H2,1-6H3
InChIKeyFESZEBMABWKKFK-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.71
Rot. Bonds7

About 9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]dec-4-ene-2,7-dione

9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]dec-4-ene-2,7-dione (PubChem CID 58836499) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]dec-4-ene-2,7-dione.

Molecular Properties

Compound Name9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]dec-4-ene-2,7-dione
PubChem CID58836499
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]dec-4-ene-2,7-dione
SMILESCC(C)(C)CC(=O)CC=CCC(=O)COC(C)(C)C
InChIInChI=1S/C16H28O3/c1-15(2,3)11-13(17)9-7-8-10-14(18)12-19-16(4,5)6/h7-8H,9-12H2,1-6H3
InChIKeyFESZEBMABWKKFK-UHFFFAOYSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]dec-4-ene-2,7-dione?
The IUPAC name of 9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]dec-4-ene-2,7-dione (CID 58836499) is 9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]dec-4-ene-2,7-dione.
What is the SMILES notation for 9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]dec-4-ene-2,7-dione?
The canonical SMILES for 9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]dec-4-ene-2,7-dione is CC(C)(C)CC(=O)CC=CCC(=O)COC(C)(C)C.
What is the InChIKey of 9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]dec-4-ene-2,7-dione?
The InChIKey is FESZEBMABWKKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-15(2,3)11-13(17)9-7-8-10-14(18)12-19-16(4,5)6/h7-8H,9-12H2,1-6H3.
What are the key properties of 9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]dec-4-ene-2,7-dione?
9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]dec-4-ene-2,7-dione has a molecular weight of 268.40 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]dec-4-ene-2,7-dione is sourced from PubChem (CID 58836499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).