5-methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one

C16H26O2 — CID 156581621

IUPAC5-methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one
SMILESCCCC(C)c1oc(=O)c(CC(C)CC)cc1C
InChIInChI=1S/C16H26O2/c1-6-8-12(4)15-13(5)10-14(16(17)18-15)9-11(3)7-2/h10-12H,6-9H2,1-5H3
InChIKeyJTEPOCODFJKCCN-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.44
Rot. Bonds6

About 5-methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one

5-methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one (PubChem CID 156581621) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 5-methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one.

Molecular Properties

Compound Name5-methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one
PubChem CID156581621
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name5-methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one
SMILESCCCC(C)c1oc(=O)c(CC(C)CC)cc1C
InChIInChI=1S/C16H26O2/c1-6-8-12(4)15-13(5)10-14(16(17)18-15)9-11(3)7-2/h10-12H,6-9H2,1-5H3
InChIKeyJTEPOCODFJKCCN-UHFFFAOYSA-N
XLogP4.44
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one?
The IUPAC name of 5-methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one (CID 156581621) is 5-methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one.
What is the SMILES notation for 5-methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one?
The canonical SMILES for 5-methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one is CCCC(C)c1oc(=O)c(CC(C)CC)cc1C.
What is the InChIKey of 5-methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one?
The InChIKey is JTEPOCODFJKCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-6-8-12(4)15-13(5)10-14(16(17)18-15)9-11(3)7-2/h10-12H,6-9H2,1-5H3.
What are the key properties of 5-methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one?
5-methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one has a molecular weight of 250.38 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one is sourced from PubChem (CID 156581621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).