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

C18H28O4 — CID 164685927

IUPACethyl 6-oxo-3,4-dipentylpyran-2-carboxylate
SMILESCCCCCc1cc(=O)oc(C(=O)OCC)c1CCCCC
InChIInChI=1S/C18H28O4/c1-4-7-9-11-14-13-16(19)22-17(18(20)21-6-3)15(14)12-10-8-5-2/h13H,4-12H2,1-3H3
InChIKeyUIRQFDJLJBYACM-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.28
Rot. Bonds10

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

ethyl 6-oxo-3,4-dipentylpyran-2-carboxylate (PubChem CID 164685927) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is ethyl 6-oxo-3,4-dipentylpyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-3,4-dipentylpyran-2-carboxylate
PubChem CID164685927
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Nameethyl 6-oxo-3,4-dipentylpyran-2-carboxylate
SMILESCCCCCc1cc(=O)oc(C(=O)OCC)c1CCCCC
InChIInChI=1S/C18H28O4/c1-4-7-9-11-14-13-16(19)22-17(18(20)21-6-3)15(14)12-10-8-5-2/h13H,4-12H2,1-3H3
InChIKeyUIRQFDJLJBYACM-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'}

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Related Compounds

methyl 4-methyl-2-oxo-2H-pyran-6-carboxylate
CID 2739565
4-Heptyl-6-methylpyran-2-one
CID 44344275
4-Hexyl-6-methylpyran-2-one
CID 44344277
6-Methyl-4-octylpyran-2-one
CID 44344393
[(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate
CID 163050267
ethyl (E)-2-acetyloxynon-2-enoate
CID 21632749
ethyl (Z)-3-(cyclohexen-1-yl)-3-fluoro-2-methoxyprop-2-enoate
CID 10823229
Ethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate
CID 14516685
4-Butyl-5,6-diethyl-2H-pyran-2-one
CID 6422992
5,6-Dipropyl-4-hexyl-2H-pyran-2-one
CID 6424564
4-Butyl-5-ethyl-6-methylpyran-2-one
CID 139840441
Ethyl 3,4-dimethyl-6-oxopyran-2-carboxylate
CID 45076193

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-3,4-dipentylpyran-2-carboxylate?
The IUPAC name of ethyl 6-oxo-3,4-dipentylpyran-2-carboxylate (CID 164685927) is ethyl 6-oxo-3,4-dipentylpyran-2-carboxylate.
What is the SMILES notation for ethyl 6-oxo-3,4-dipentylpyran-2-carboxylate?
The canonical SMILES for ethyl 6-oxo-3,4-dipentylpyran-2-carboxylate is CCCCCc1cc(=O)oc(C(=O)OCC)c1CCCCC.
What is the InChIKey of ethyl 6-oxo-3,4-dipentylpyran-2-carboxylate?
The InChIKey is UIRQFDJLJBYACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-4-7-9-11-14-13-16(19)22-17(18(20)21-6-3)15(14)12-10-8-5-2/h13H,4-12H2,1-3H3.
What are the key properties of ethyl 6-oxo-3,4-dipentylpyran-2-carboxylate?
ethyl 6-oxo-3,4-dipentylpyran-2-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-3,4-dipentylpyran-2-carboxylate is sourced from PubChem (CID 164685927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).