6-Heptyl-4-methoxy-3-methylpyran-2-one

C14H22O3 — CID 146684005

IUPAC6-heptyl-4-methoxy-3-methylpyran-2-one
SMILESCCCCCCCC1=CC(=C(C(=O)O1)C)OC
InChIInChI=1S/C14H22O3/c1-4-5-6-7-8-9-12-10-13(16-3)11(2)14(15)17-12/h10H,4-9H2,1-3H3
InChIKeyUGIIJPUDPLJRGP-UHFFFAOYSA-N
MW238.32 g/mol
LogP4.20
Rot. Bonds7

About 6-Heptyl-4-methoxy-3-methylpyran-2-one

6-Heptyl-4-methoxy-3-methylpyran-2-one (PubChem CID 146684005) has the molecular formula C14H22O3 and a molecular weight of 238.32 g/mol. Its IUPAC name is 6-heptyl-4-methoxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-Heptyl-4-methoxy-3-methylpyran-2-one
PubChem CID146684005
Molecular FormulaC14H22O3
Molecular Weight238.32 g/mol
Exact Mass238.16
IUPAC Name6-heptyl-4-methoxy-3-methylpyran-2-one
SMILESCCCCCCCC1=CC(=C(C(=O)O1)C)OC
InChIInChI=1S/C14H22O3/c1-4-5-6-7-8-9-12-10-13(16-3)11(2)14(15)17-12/h10H,4-9H2,1-3H3
InChIKeyUGIIJPUDPLJRGP-UHFFFAOYSA-N
XLogP4.20
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity326

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2H-Pyran-2-one, 4-methyl-6-pentyl-
CID 11401122
6-heptyl-4-hydroxy-2H-pyran-2-one
CID 54678950
4-Hydroxy-6-undecyl-2H-pyran-2-one
CID 54693753
Violapyrone G
CID 72947856
6-Hexyl-4-methylpyran-2-one
CID 11183167
6-Heptyl-4-methylpyran-2-one
CID 21520139
4-Methoxy-6-nonylpyran-2-one
CID 44264720

Frequently Asked Questions

What is the IUPAC name of 6-Heptyl-4-methoxy-3-methylpyran-2-one?
The IUPAC name of 6-Heptyl-4-methoxy-3-methylpyran-2-one (CID 146684005) is 6-heptyl-4-methoxy-3-methylpyran-2-one.
What is the SMILES notation for 6-Heptyl-4-methoxy-3-methylpyran-2-one?
The canonical SMILES for 6-Heptyl-4-methoxy-3-methylpyran-2-one is CCCCCCCC1=CC(=C(C(=O)O1)C)OC.
What is the InChIKey of 6-Heptyl-4-methoxy-3-methylpyran-2-one?
The InChIKey is UGIIJPUDPLJRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-5-6-7-8-9-12-10-13(16-3)11(2)14(15)17-12/h10H,4-9H2,1-3H3.
What are the key properties of 6-Heptyl-4-methoxy-3-methylpyran-2-one?
6-Heptyl-4-methoxy-3-methylpyran-2-one has a molecular weight of 238.32 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-Heptyl-4-methoxy-3-methylpyran-2-one is sourced from PubChem (CID 146684005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).