ethenyl 2-acetyloctadecanoate

C22H40O3 — CID 140533997

IUPACethenyl 2-acetyloctadecanoate
SMILESC=COC(=O)C(CCCCCCCCCCCCCCCC)C(C)=O
InChIInChI=1S/C22H40O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20(3)23)22(24)25-5-2/h5,21H,2,4,6-19H2,1,3H3
InChIKeyHYDISYYRZDWWSC-UHFFFAOYSA-N
MW352.56 g/mol
LogP6.75
Rot. Bonds18

About ethenyl 2-acetyloctadecanoate

ethenyl 2-acetyloctadecanoate (PubChem CID 140533997) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is ethenyl 2-acetyloctadecanoate.

Molecular Properties

Compound Nameethenyl 2-acetyloctadecanoate
PubChem CID140533997
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Nameethenyl 2-acetyloctadecanoate
SMILESC=COC(=O)C(CCCCCCCCCCCCCCCC)C(C)=O
InChIInChI=1S/C22H40O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20(3)23)22(24)25-5-2/h5,21H,2,4,6-19H2,1,3H3
InChIKeyHYDISYYRZDWWSC-UHFFFAOYSA-N
XLogP6.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.75
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethenyl 2-octyldecanoate
CID 88608702
ethyl 2-acetyltridecanoate
CID 539486
methyl 2-acetyloctadecanoate
CID 88766742
acetyl 2-acetyldodecanoate
CID 18547339
1-ethenoxy-1-oxohexadecane-2-sulfonic acid
CID 18366437
ethenyl acetate;octadecane
CID 161470611
ethenyl acetate;heptane
CID 19104449
bis(prop-2-enyl) 2-heptylpropanedioate
CID 21304231
iron(3+);tris(3-pentylpentane-2,4-dione)
CID 159636722
2-acetyloctanethioamide
CID 141048820
ethane;ethyl 2-acetylhexanoate
CID 90770730
2-acetyloctanethioic S-acid
CID 141253674

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-acetyloctadecanoate?
The IUPAC name of ethenyl 2-acetyloctadecanoate (CID 140533997) is ethenyl 2-acetyloctadecanoate.
What is the SMILES notation for ethenyl 2-acetyloctadecanoate?
The canonical SMILES for ethenyl 2-acetyloctadecanoate is C=COC(=O)C(CCCCCCCCCCCCCCCC)C(C)=O.
What is the InChIKey of ethenyl 2-acetyloctadecanoate?
The InChIKey is HYDISYYRZDWWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20(3)23)22(24)25-5-2/h5,21H,2,4,6-19H2,1,3H3.
What are the key properties of ethenyl 2-acetyloctadecanoate?
ethenyl 2-acetyloctadecanoate has a molecular weight of 352.56 g/mol, XLogP of 6.75, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-acetyloctadecanoate is sourced from PubChem (CID 140533997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).