4,5-bis[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one

C13H22O3 — CID 10176914

IUPAC4,5-bis[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
SMILESCC(C)(C)OC1C=CC(=O)C1OC(C)(C)C
InChIInChI=1S/C13H22O3/c1-12(2,3)15-10-8-7-9(14)11(10)16-13(4,5)6/h7-8,10-11H,1-6H3
InChIKeyRBJZFEPVGILWTM-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.49
Rot. Bonds2

About 4,5-bis[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one

4,5-bis[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one (PubChem CID 10176914) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4,5-bis[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one.

Molecular Properties

Compound Name4,5-bis[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
PubChem CID10176914
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4,5-bis[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
SMILESCC(C)(C)OC1C=CC(=O)C1OC(C)(C)C
InChIInChI=1S/C13H22O3/c1-12(2,3)15-10-8-7-9(14)11(10)16-13(4,5)6/h7-8,10-11H,1-6H3
InChIKeyRBJZFEPVGILWTM-UHFFFAOYSA-N
XLogP2.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one?
The IUPAC name of 4,5-bis[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one (CID 10176914) is 4,5-bis[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one.
What is the SMILES notation for 4,5-bis[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one?
The canonical SMILES for 4,5-bis[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one is CC(C)(C)OC1C=CC(=O)C1OC(C)(C)C.
What is the InChIKey of 4,5-bis[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one?
The InChIKey is RBJZFEPVGILWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-12(2,3)15-10-8-7-9(14)11(10)16-13(4,5)6/h7-8,10-11H,1-6H3.
What are the key properties of 4,5-bis[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one?
4,5-bis[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one is sourced from PubChem (CID 10176914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).