ethyl 6-oxo-5-penta-2,4-dienyl-4-propylpyran-2-carboxylate

C16H20O4 — CID 91612303

IUPACethyl 6-oxo-5-penta-2,4-dienyl-4-propylpyran-2-carboxylate
SMILESC=CC=CCc1c(CCC)cc(C(=O)OCC)oc1=O
InChIInChI=1S/C16H20O4/c1-4-7-8-10-13-12(9-5-2)11-14(20-15(13)17)16(18)19-6-3/h4,7-8,11H,1,5-6,9-10H2,2-3H3
InChIKeyLKXVKMXSXOVYLE-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.05
Rot. Bonds7

About ethyl 6-oxo-5-penta-2,4-dienyl-4-propylpyran-2-carboxylate

ethyl 6-oxo-5-penta-2,4-dienyl-4-propylpyran-2-carboxylate (PubChem CID 91612303) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is ethyl 6-oxo-5-penta-2,4-dienyl-4-propylpyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-5-penta-2,4-dienyl-4-propylpyran-2-carboxylate
PubChem CID91612303
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nameethyl 6-oxo-5-penta-2,4-dienyl-4-propylpyran-2-carboxylate
SMILESC=CC=CCc1c(CCC)cc(C(=O)OCC)oc1=O
InChIInChI=1S/C16H20O4/c1-4-7-8-10-13-12(9-5-2)11-14(20-15(13)17)16(18)19-6-3/h4,7-8,11H,1,5-6,9-10H2,2-3H3
InChIKeyLKXVKMXSXOVYLE-UHFFFAOYSA-N
XLogP3.05
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 4-methyl-2-oxo-2H-pyran-6-carboxylate
CID 2739565
methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate
CID 73054901
Methyl 2-[2-[2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-6-oxopyran-3-yl]acetate
CID 162870635
ethyl (2Z)-2-[(3Z)-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate
CID 21609370
Cycloheptadienyl
CID 44123451
6-[(2E,4E)-hexa-2,4-dienoyl]-4a,8-dimethyl-1,4-benzodioxine-3,7-dione
CID 11323678
Ethyl 6-methyl-4,8-dioxopyrano[3,4-b]pyran-2-carboxylate
CID 11736801
Dimethyl 4-cyclohepta-2,4,6-trien-1-ylidenepyran-2,6-dicarboxylate
CID 12370078
diethyl (E)-2-but-3-enyl-3-methoxybut-2-enedioate
CID 14183977
Ethyl 3,4-dimethyl-6-oxopyran-2-carboxylate
CID 45076193
3-(3,7-Dimethylocta-2,6-dienyl)pyran-2-one
CID 91067202
butyl (2E,4E)-5-acetyloxy-4-propylocta-2,4-dienoate
CID 102579224

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-5-penta-2,4-dienyl-4-propylpyran-2-carboxylate?
The IUPAC name of ethyl 6-oxo-5-penta-2,4-dienyl-4-propylpyran-2-carboxylate (CID 91612303) is ethyl 6-oxo-5-penta-2,4-dienyl-4-propylpyran-2-carboxylate.
What is the SMILES notation for ethyl 6-oxo-5-penta-2,4-dienyl-4-propylpyran-2-carboxylate?
The canonical SMILES for ethyl 6-oxo-5-penta-2,4-dienyl-4-propylpyran-2-carboxylate is C=CC=CCc1c(CCC)cc(C(=O)OCC)oc1=O.
What is the InChIKey of ethyl 6-oxo-5-penta-2,4-dienyl-4-propylpyran-2-carboxylate?
The InChIKey is LKXVKMXSXOVYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-4-7-8-10-13-12(9-5-2)11-14(20-15(13)17)16(18)19-6-3/h4,7-8,11H,1,5-6,9-10H2,2-3H3.
What are the key properties of ethyl 6-oxo-5-penta-2,4-dienyl-4-propylpyran-2-carboxylate?
ethyl 6-oxo-5-penta-2,4-dienyl-4-propylpyran-2-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-5-penta-2,4-dienyl-4-propylpyran-2-carboxylate is sourced from PubChem (CID 91612303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).