ethyl 2-hexyl-3-oxodecanoate

C18H34O3 — CID 44721076

IUPACethyl 2-hexyl-3-oxodecanoate
SMILESCCCCCCCC(=O)C(CCCCCC)C(=O)OCC
InChIInChI=1S/C18H34O3/c1-4-7-9-11-13-15-17(19)16(18(20)21-6-3)14-12-10-8-5-2/h16H,4-15H2,1-3H3
InChIKeyXLUMFGXINSAJMZ-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.07
Rot. Bonds14

About ethyl 2-hexyl-3-oxodecanoate

ethyl 2-hexyl-3-oxodecanoate (PubChem CID 44721076) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is ethyl 2-hexyl-3-oxodecanoate.

Molecular Properties

Compound Nameethyl 2-hexyl-3-oxodecanoate
PubChem CID44721076
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Nameethyl 2-hexyl-3-oxodecanoate
SMILESCCCCCCCC(=O)C(CCCCCC)C(=O)OCC
InChIInChI=1S/C18H34O3/c1-4-7-9-11-13-15-17(19)16(18(20)21-6-3)14-12-10-8-5-2/h16H,4-15H2,1-3H3
InChIKeyXLUMFGXINSAJMZ-UHFFFAOYSA-N
XLogP5.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Bis(2-ethylhexyl) azelate
CID 7642
Di-2-ethylhexyl sebacate
CID 31218
Cetearyl Ethylhexanoate
CID 42956
Diisooctyl Sebacate
CID 117949
Ethyl 2-acetyloctanoate
CID 121790
Isocetyl Stearate
CID 91410
2-Ethylhexyl stearate
CID 13132266
Ethyl 2-acetylhexanoate
CID 95466
Ethylhexyl Palmitate
CID 62851
Isocetyl Isostearate
CID 104050
Dodecanoic acid, 2-ethylhexyl ester
CID 89309
Isopropyl Isostearate
CID 94625

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hexyl-3-oxodecanoate?
The IUPAC name of ethyl 2-hexyl-3-oxodecanoate (CID 44721076) is ethyl 2-hexyl-3-oxodecanoate.
What is the SMILES notation for ethyl 2-hexyl-3-oxodecanoate?
The canonical SMILES for ethyl 2-hexyl-3-oxodecanoate is CCCCCCCC(=O)C(CCCCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-hexyl-3-oxodecanoate?
The InChIKey is XLUMFGXINSAJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-4-7-9-11-13-15-17(19)16(18(20)21-6-3)14-12-10-8-5-2/h16H,4-15H2,1-3H3.
What are the key properties of ethyl 2-hexyl-3-oxodecanoate?
ethyl 2-hexyl-3-oxodecanoate has a molecular weight of 298.47 g/mol, XLogP of 5.07, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hexyl-3-oxodecanoate is sourced from PubChem (CID 44721076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).