ethenyl 2-oxohexadecanoate

C18H32O3 — CID 57088883

IUPACethenyl 2-oxohexadecanoate
SMILESC=COC(=O)C(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C18H32O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21-4-2/h4H,2-3,5-16H2,1H3
InChIKeyAMWSVQOUSYXPTL-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.33
Rot. Bonds15

About ethenyl 2-oxohexadecanoate

ethenyl 2-oxohexadecanoate (PubChem CID 57088883) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is ethenyl 2-oxohexadecanoate.

Molecular Properties

Compound Nameethenyl 2-oxohexadecanoate
PubChem CID57088883
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Nameethenyl 2-oxohexadecanoate
SMILESC=COC(=O)C(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C18H32O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21-4-2/h4H,2-3,5-16H2,1H3
InChIKeyAMWSVQOUSYXPTL-UHFFFAOYSA-N
XLogP5.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-oxooctadecanoate
CID 140945960
ethenyl octacosanoate
CID 54439588
ethenyl heptatriacontanoate
CID 139682782
ethenyl henpentacontanoate
CID 139683011
ethenyl tetracontanoate
CID 139682936
ethenyl butanoate;ethenyl octadecanoate
CID 161122383
acetic acid;ethenyl octadecanoate
CID 87067593
ethenyl acetate;heptane
CID 19104449
ethenyl acetate;octadecane
CID 161470611
octadecane-9,10-dione
CID 10902085
nonatriacontane-16,17-dione
CID 175447711
O-ethenyl heptadecanethioate
CID 139759138

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-oxohexadecanoate?
The IUPAC name of ethenyl 2-oxohexadecanoate (CID 57088883) is ethenyl 2-oxohexadecanoate.
What is the SMILES notation for ethenyl 2-oxohexadecanoate?
The canonical SMILES for ethenyl 2-oxohexadecanoate is C=COC(=O)C(=O)CCCCCCCCCCCCCC.
What is the InChIKey of ethenyl 2-oxohexadecanoate?
The InChIKey is AMWSVQOUSYXPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21-4-2/h4H,2-3,5-16H2,1H3.
What are the key properties of ethenyl 2-oxohexadecanoate?
ethenyl 2-oxohexadecanoate has a molecular weight of 296.45 g/mol, XLogP of 5.33, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-oxohexadecanoate is sourced from PubChem (CID 57088883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).