ethyl 2-acetyl-3-ethenyldecanoate

C16H28O3 — CID 10912538

IUPACethyl 2-acetyl-3-ethenyldecanoate
SMILESC=CC(CCCCCCC)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H28O3/c1-5-8-9-10-11-12-14(6-2)15(13(4)17)16(18)19-7-3/h6,14-15H,2,5,7-12H2,1,3-4H3
InChIKeyAAMKQDYPFPHASD-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.92
Rot. Bonds11

About ethyl 2-acetyl-3-ethenyldecanoate

ethyl 2-acetyl-3-ethenyldecanoate (PubChem CID 10912538) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl 2-acetyl-3-ethenyldecanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-ethenyldecanoate
PubChem CID10912538
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl 2-acetyl-3-ethenyldecanoate
SMILESC=CC(CCCCCCC)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H28O3/c1-5-8-9-10-11-12-14(6-2)15(13(4)17)16(18)19-7-3/h6,14-15H,2,5,7-12H2,1,3-4H3
InChIKeyAAMKQDYPFPHASD-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.92
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-ethenyldecanoate?
The IUPAC name of ethyl 2-acetyl-3-ethenyldecanoate (CID 10912538) is ethyl 2-acetyl-3-ethenyldecanoate.
What is the SMILES notation for ethyl 2-acetyl-3-ethenyldecanoate?
The canonical SMILES for ethyl 2-acetyl-3-ethenyldecanoate is C=CC(CCCCCCC)C(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-3-ethenyldecanoate?
The InChIKey is AAMKQDYPFPHASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-5-8-9-10-11-12-14(6-2)15(13(4)17)16(18)19-7-3/h6,14-15H,2,5,7-12H2,1,3-4H3.
What are the key properties of ethyl 2-acetyl-3-ethenyldecanoate?
ethyl 2-acetyl-3-ethenyldecanoate has a molecular weight of 268.40 g/mol, XLogP of 3.92, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-ethenyldecanoate is sourced from PubChem (CID 10912538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).