2,2-dimethyl-4,5-di(propan-2-yl)-3H-pyran-6-one

C13H22O2 — CID 135141255

IUPAC2,2-dimethyl-4,5-di(propan-2-yl)-3H-pyran-6-one
SMILESCC(C)C1=C(C(C)C)C(=O)OC(C)(C)C1
InChIInChI=1S/C13H22O2/c1-8(2)10-7-13(5,6)15-12(14)11(10)9(3)4/h8-9H,7H2,1-6H3
InChIKeyLQZQDVPRRXRALC-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds2

About 2,2-dimethyl-4,5-di(propan-2-yl)-3H-pyran-6-one

2,2-dimethyl-4,5-di(propan-2-yl)-3H-pyran-6-one (PubChem CID 135141255) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2,2-dimethyl-4,5-di(propan-2-yl)-3H-pyran-6-one.

Molecular Properties

Compound Name2,2-dimethyl-4,5-di(propan-2-yl)-3H-pyran-6-one
PubChem CID135141255
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2,2-dimethyl-4,5-di(propan-2-yl)-3H-pyran-6-one
SMILESCC(C)C1=C(C(C)C)C(=O)OC(C)(C)C1
InChIInChI=1S/C13H22O2/c1-8(2)10-7-13(5,6)15-12(14)11(10)9(3)4/h8-9H,7H2,1-6H3
InChIKeyLQZQDVPRRXRALC-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4,5-di(propan-2-yl)-3H-pyran-6-one?
The IUPAC name of 2,2-dimethyl-4,5-di(propan-2-yl)-3H-pyran-6-one (CID 135141255) is 2,2-dimethyl-4,5-di(propan-2-yl)-3H-pyran-6-one.
What is the SMILES notation for 2,2-dimethyl-4,5-di(propan-2-yl)-3H-pyran-6-one?
The canonical SMILES for 2,2-dimethyl-4,5-di(propan-2-yl)-3H-pyran-6-one is CC(C)C1=C(C(C)C)C(=O)OC(C)(C)C1.
What is the InChIKey of 2,2-dimethyl-4,5-di(propan-2-yl)-3H-pyran-6-one?
The InChIKey is LQZQDVPRRXRALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-8(2)10-7-13(5,6)15-12(14)11(10)9(3)4/h8-9H,7H2,1-6H3.
What are the key properties of 2,2-dimethyl-4,5-di(propan-2-yl)-3H-pyran-6-one?
2,2-dimethyl-4,5-di(propan-2-yl)-3H-pyran-6-one has a molecular weight of 210.32 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4,5-di(propan-2-yl)-3H-pyran-6-one is sourced from PubChem (CID 135141255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).