3,3-dimethyl-6-(3-methylpentan-3-yl)-2H-pyran-4-one

C13H22O2 — CID 177001506

IUPAC3,3-dimethyl-6-(3-methylpentan-3-yl)-2H-pyran-4-one
SMILESCCC(C)(CC)C1=CC(=O)C(C)(C)CO1
InChIInChI=1S/C13H22O2/c1-6-13(5,7-2)11-8-10(14)12(3,4)9-15-11/h8H,6-7,9H2,1-5H3
InChIKeyRIGYLCFMRKRCIU-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds3

About 3,3-dimethyl-6-(3-methylpentan-3-yl)-2H-pyran-4-one

3,3-dimethyl-6-(3-methylpentan-3-yl)-2H-pyran-4-one (PubChem CID 177001506) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3,3-dimethyl-6-(3-methylpentan-3-yl)-2H-pyran-4-one.

Molecular Properties

Compound Name3,3-dimethyl-6-(3-methylpentan-3-yl)-2H-pyran-4-one
PubChem CID177001506
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3,3-dimethyl-6-(3-methylpentan-3-yl)-2H-pyran-4-one
SMILESCCC(C)(CC)C1=CC(=O)C(C)(C)CO1
InChIInChI=1S/C13H22O2/c1-6-13(5,7-2)11-8-10(14)12(3,4)9-15-11/h8H,6-7,9H2,1-5H3
InChIKeyRIGYLCFMRKRCIU-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 3,3-dimethyl-6-(3-methylpentan-3-yl)-2H-pyran-4-one?
The IUPAC name of 3,3-dimethyl-6-(3-methylpentan-3-yl)-2H-pyran-4-one (CID 177001506) is 3,3-dimethyl-6-(3-methylpentan-3-yl)-2H-pyran-4-one.
What is the SMILES notation for 3,3-dimethyl-6-(3-methylpentan-3-yl)-2H-pyran-4-one?
The canonical SMILES for 3,3-dimethyl-6-(3-methylpentan-3-yl)-2H-pyran-4-one is CCC(C)(CC)C1=CC(=O)C(C)(C)CO1.
What is the InChIKey of 3,3-dimethyl-6-(3-methylpentan-3-yl)-2H-pyran-4-one?
The InChIKey is RIGYLCFMRKRCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-6-13(5,7-2)11-8-10(14)12(3,4)9-15-11/h8H,6-7,9H2,1-5H3.
What are the key properties of 3,3-dimethyl-6-(3-methylpentan-3-yl)-2H-pyran-4-one?
3,3-dimethyl-6-(3-methylpentan-3-yl)-2H-pyran-4-one has a molecular weight of 210.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-(3-methylpentan-3-yl)-2H-pyran-4-one is sourced from PubChem (CID 177001506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).