6-heptyl-4-hydroxypyran-2-one

C12H18O3 — CID 54678950

IUPAC6-heptyl-4-hydroxypyran-2-one
SMILESCCCCCCCc1cc(O)cc(=O)o1
InChIInChI=1S/C12H18O3/c1-2-3-4-5-6-7-11-8-10(13)9-12(14)15-11/h8-9,13H,2-7H2,1H3
InChIKeyDYBQTVWGTMHKLN-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.86
Rot. Bonds6

About 6-heptyl-4-hydroxypyran-2-one

6-heptyl-4-hydroxypyran-2-one (PubChem CID 54678950) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 6-heptyl-4-hydroxypyran-2-one.

Molecular Properties

Compound Name6-heptyl-4-hydroxypyran-2-one
PubChem CID54678950
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name6-heptyl-4-hydroxypyran-2-one
SMILESCCCCCCCc1cc(O)cc(=O)o1
InChIInChI=1S/C12H18O3/c1-2-3-4-5-6-7-11-8-10(13)9-12(14)15-11/h8-9,13H,2-7H2,1H3
InChIKeyDYBQTVWGTMHKLN-UHFFFAOYSA-N
XLogP2.86
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-6-pentyl-2H-pyran-2-one
CID 54686804
Sch 419560
CID 54710733
4-Hydroxy-6-pentadecylpyran-2-one
CID 54698088
4-methyl-6-[8-(4-methyl-2-oxo-2H-pyran-6-yl)octyl]-2H-pyran-2-one
CID 1810986
3-Hexyl-6-pentyl-4-hydroxyl-2h-pyran-2-one
CID 54678993
Violapyrone B
CID 71607042
Presuficidin B
CID 71607046
2H-Pyran-2-one, 4-methyl-6-pentyl-
CID 11401122
4-hydroxy-6-propyl-2H-pyran-2-one
CID 54686806
4-Hydroxy-6-(2-oxoheptyl)pyran-2-one
CID 54686805
4-Hydroxy-6-undecyl-2H-pyran-2-one
CID 54693753
Iromycin Mo
CID 54732498

Frequently Asked Questions

What is the IUPAC name of 6-heptyl-4-hydroxypyran-2-one?
The IUPAC name of 6-heptyl-4-hydroxypyran-2-one (CID 54678950) is 6-heptyl-4-hydroxypyran-2-one.
What is the SMILES notation for 6-heptyl-4-hydroxypyran-2-one?
The canonical SMILES for 6-heptyl-4-hydroxypyran-2-one is CCCCCCCc1cc(O)cc(=O)o1.
What is the InChIKey of 6-heptyl-4-hydroxypyran-2-one?
The InChIKey is DYBQTVWGTMHKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-4-5-6-7-11-8-10(13)9-12(14)15-11/h8-9,13H,2-7H2,1H3.
What are the key properties of 6-heptyl-4-hydroxypyran-2-one?
6-heptyl-4-hydroxypyran-2-one has a molecular weight of 210.27 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyl-4-hydroxypyran-2-one is sourced from PubChem (CID 54678950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).