ethyl 2-hexyl-3,5-dioxododecanoate

C20H36O4 — CID 71425449

IUPACethyl 2-hexyl-3,5-dioxododecanoate
SMILESCCCCCCCC(=O)CC(=O)C(CCCCCC)C(=O)OCC
InChIInChI=1S/C20H36O4/c1-4-7-9-11-12-14-17(21)16-19(22)18(20(23)24-6-3)15-13-10-8-5-2/h18H,4-16H2,1-3H3
InChIKeyLVXPQMYGBSOCAD-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.02
Rot. Bonds16

About ethyl 2-hexyl-3,5-dioxododecanoate

ethyl 2-hexyl-3,5-dioxododecanoate (PubChem CID 71425449) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is ethyl 2-hexyl-3,5-dioxododecanoate.

Molecular Properties

Compound Nameethyl 2-hexyl-3,5-dioxododecanoate
PubChem CID71425449
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Nameethyl 2-hexyl-3,5-dioxododecanoate
SMILESCCCCCCCC(=O)CC(=O)C(CCCCCC)C(=O)OCC
InChIInChI=1S/C20H36O4/c1-4-7-9-11-12-14-17(21)16-19(22)18(20(23)24-6-3)15-13-10-8-5-2/h18H,4-16H2,1-3H3
InChIKeyLVXPQMYGBSOCAD-UHFFFAOYSA-N
XLogP5.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate
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2-methyldodecane-3,5-dione
CID 62875134
13-pentadecylheptacosane-12,14-dione
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CID 13142865
ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate
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ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate
CID 58421162
heptacosane-10,12-dione
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ethyl 2-acetyl-4-oxononanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hexyl-3,5-dioxododecanoate?
The IUPAC name of ethyl 2-hexyl-3,5-dioxododecanoate (CID 71425449) is ethyl 2-hexyl-3,5-dioxododecanoate.
What is the SMILES notation for ethyl 2-hexyl-3,5-dioxododecanoate?
The canonical SMILES for ethyl 2-hexyl-3,5-dioxododecanoate is CCCCCCCC(=O)CC(=O)C(CCCCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-hexyl-3,5-dioxododecanoate?
The InChIKey is LVXPQMYGBSOCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-4-7-9-11-12-14-17(21)16-19(22)18(20(23)24-6-3)15-13-10-8-5-2/h18H,4-16H2,1-3H3.
What are the key properties of ethyl 2-hexyl-3,5-dioxododecanoate?
ethyl 2-hexyl-3,5-dioxododecanoate has a molecular weight of 340.50 g/mol, XLogP of 5.02, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hexyl-3,5-dioxododecanoate is sourced from PubChem (CID 71425449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).