ethyl 6-oxo-2,4-dipentylpyran-3-carboxylate

C18H28O4 — CID 164685926

IUPACethyl 6-oxo-2,4-dipentylpyran-3-carboxylate
SMILESCCCCCc1cc(=O)oc(CCCCC)c1C(=O)OCC
InChIInChI=1S/C18H28O4/c1-4-7-9-11-14-13-16(19)22-15(12-10-8-5-2)17(14)18(20)21-6-3/h13H,4-12H2,1-3H3
InChIKeyCCWXWAFCGHUTKC-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.28
Rot. Bonds10

About ethyl 6-oxo-2,4-dipentylpyran-3-carboxylate

ethyl 6-oxo-2,4-dipentylpyran-3-carboxylate (PubChem CID 164685926) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is ethyl 6-oxo-2,4-dipentylpyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2,4-dipentylpyran-3-carboxylate
PubChem CID164685926
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Nameethyl 6-oxo-2,4-dipentylpyran-3-carboxylate
SMILESCCCCCc1cc(=O)oc(CCCCC)c1C(=O)OCC
InChIInChI=1S/C18H28O4/c1-4-7-9-11-14-13-16(19)22-15(12-10-8-5-2)17(14)18(20)21-6-3/h13H,4-12H2,1-3H3
InChIKeyCCWXWAFCGHUTKC-UHFFFAOYSA-N
XLogP4.28
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-oxo-2,4-dipentylpyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sch 419560
CID 54710733
4-methyl-6-[8-(4-methyl-2-oxo-2H-pyran-6-yl)octyl]-2H-pyran-2-one
CID 1810986
3-Hexanoyl-4-hydroxy-6-pentylpyran-2-one
CID 54707176
3-Hexyl-6-pentyl-4-hydroxyl-2h-pyran-2-one
CID 54678993
3-Dodecanoyl-4-hydroxy-6-methyl-pyran-2-one
CID 54695445
Sedanonic acid lactone
CID 10932278
Orlistat hexyl undecyl pyranone
CID 14607526
4-Hydroxy-6-methyl-3-tetradecylpyran-2-one
CID 145956048
3-Heptyl-6-hexyl-4-hydroxypyran-2-one
CID 137632123
6-Heptyl-4-hydroxy-3-octylpyran-2-one
CID 137641637
6-Butyl-4-hydroxy-3-pentylpyran-2-one
CID 137647295
4-Hydroxy-3-nonyl-6-octylpyran-2-one
CID 137653969

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-2,4-dipentylpyran-3-carboxylate?
The IUPAC name of ethyl 6-oxo-2,4-dipentylpyran-3-carboxylate (CID 164685926) is ethyl 6-oxo-2,4-dipentylpyran-3-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2,4-dipentylpyran-3-carboxylate?
The canonical SMILES for ethyl 6-oxo-2,4-dipentylpyran-3-carboxylate is CCCCCc1cc(=O)oc(CCCCC)c1C(=O)OCC.
What is the InChIKey of ethyl 6-oxo-2,4-dipentylpyran-3-carboxylate?
The InChIKey is CCWXWAFCGHUTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-4-7-9-11-14-13-16(19)22-15(12-10-8-5-2)17(14)18(20)21-6-3/h13H,4-12H2,1-3H3.
What are the key properties of ethyl 6-oxo-2,4-dipentylpyran-3-carboxylate?
ethyl 6-oxo-2,4-dipentylpyran-3-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-2,4-dipentylpyran-3-carboxylate is sourced from PubChem (CID 164685926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).