6-(2-ethyl-5-methylheptyl)-3-methylpyran-2-one

C16H26O2 — CID 91750805

IUPAC6-(2-ethyl-5-methylheptyl)-3-methylpyran-2-one
SMILESCCC(C)CCC(CC)Cc1ccc(C)c(=O)o1
InChIInChI=1S/C16H26O2/c1-5-12(3)7-9-14(6-2)11-15-10-8-13(4)16(17)18-15/h8,10,12,14H,5-7,9,11H2,1-4H3
InChIKeyRFRSCTCURWTACN-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.34
Rot. Bonds7

About 6-(2-ethyl-5-methylheptyl)-3-methylpyran-2-one

6-(2-ethyl-5-methylheptyl)-3-methylpyran-2-one (PubChem CID 91750805) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 6-(2-ethyl-5-methylheptyl)-3-methylpyran-2-one.

Molecular Properties

Compound Name6-(2-ethyl-5-methylheptyl)-3-methylpyran-2-one
PubChem CID91750805
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name6-(2-ethyl-5-methylheptyl)-3-methylpyran-2-one
SMILESCCC(C)CCC(CC)Cc1ccc(C)c(=O)o1
InChIInChI=1S/C16H26O2/c1-5-12(3)7-9-14(6-2)11-15-10-8-13(4)16(17)18-15/h8,10,12,14H,5-7,9,11H2,1-4H3
InChIKeyRFRSCTCURWTACN-UHFFFAOYSA-N
XLogP4.34
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-6-[8-(4-methyl-2-oxo-2H-pyran-6-yl)octyl]-2H-pyran-2-one
CID 1810986
Violapyrone B
CID 71607042
Presuficidin B
CID 71607046
Methyl (2z,6r,8s)-3,6-epoxy-4,6,8-triethyldodeca-2,4-dienoate
CID 10804766
2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, methyl ester, (E,E)-
CID 5366558
6-Heptyl-4-methylpyran-2-one
CID 21520139
4-Methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one
CID 146684006
6-cyclohexyl-4-methyl-2H-pyran-2-one
CID 19858323
Methyl (2e,6r,8s)-3,6-epoxy-4,6,8-triethyldodeca-2,4-dienoate
CID 44448216
Plakortone G
CID 44576264
6-Hexyl-4-methylpyran-2-one
CID 11183167
6-Heptan-3-yl-4-methylpyran-2-one
CID 21520156

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethyl-5-methylheptyl)-3-methylpyran-2-one?
The IUPAC name of 6-(2-ethyl-5-methylheptyl)-3-methylpyran-2-one (CID 91750805) is 6-(2-ethyl-5-methylheptyl)-3-methylpyran-2-one.
What is the SMILES notation for 6-(2-ethyl-5-methylheptyl)-3-methylpyran-2-one?
The canonical SMILES for 6-(2-ethyl-5-methylheptyl)-3-methylpyran-2-one is CCC(C)CCC(CC)Cc1ccc(C)c(=O)o1.
What is the InChIKey of 6-(2-ethyl-5-methylheptyl)-3-methylpyran-2-one?
The InChIKey is RFRSCTCURWTACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-5-12(3)7-9-14(6-2)11-15-10-8-13(4)16(17)18-15/h8,10,12,14H,5-7,9,11H2,1-4H3.
What are the key properties of 6-(2-ethyl-5-methylheptyl)-3-methylpyran-2-one?
6-(2-ethyl-5-methylheptyl)-3-methylpyran-2-one has a molecular weight of 250.38 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethyl-5-methylheptyl)-3-methylpyran-2-one is sourced from PubChem (CID 91750805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).