4-(3-acetyloxyprop-1-en-2-yl)dodec-4-en-2-ynyl acetate

C19H28O4 — CID 135068620

IUPAC4-(3-acetyloxyprop-1-en-2-yl)dodec-4-en-2-ynyl acetate
SMILESC=C(COC(C)=O)C(C#CCOC(C)=O)=CCCCCCCC
InChIInChI=1S/C19H28O4/c1-5-6-7-8-9-10-12-19(13-11-14-22-17(3)20)16(2)15-23-18(4)21/h12H,2,5-10,14-15H2,1,3-4H3
InChIKeyJQZVTFMENGUBOQ-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.96
Rot. Bonds10

About 4-(3-acetyloxyprop-1-en-2-yl)dodec-4-en-2-ynyl acetate

4-(3-acetyloxyprop-1-en-2-yl)dodec-4-en-2-ynyl acetate (PubChem CID 135068620) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-(3-acetyloxyprop-1-en-2-yl)dodec-4-en-2-ynyl acetate.

Molecular Properties

Compound Name4-(3-acetyloxyprop-1-en-2-yl)dodec-4-en-2-ynyl acetate
PubChem CID135068620
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name4-(3-acetyloxyprop-1-en-2-yl)dodec-4-en-2-ynyl acetate
SMILESC=C(COC(C)=O)C(C#CCOC(C)=O)=CCCCCCCC
InChIInChI=1S/C19H28O4/c1-5-6-7-8-9-10-12-19(13-11-14-22-17(3)20)16(2)15-23-18(4)21/h12H,2,5-10,14-15H2,1,3-4H3
InChIKeyJQZVTFMENGUBOQ-UHFFFAOYSA-N
XLogP3.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyloxyprop-1-en-2-yl)dodec-4-en-2-ynyl acetate?
The IUPAC name of 4-(3-acetyloxyprop-1-en-2-yl)dodec-4-en-2-ynyl acetate (CID 135068620) is 4-(3-acetyloxyprop-1-en-2-yl)dodec-4-en-2-ynyl acetate.
What is the SMILES notation for 4-(3-acetyloxyprop-1-en-2-yl)dodec-4-en-2-ynyl acetate?
The canonical SMILES for 4-(3-acetyloxyprop-1-en-2-yl)dodec-4-en-2-ynyl acetate is C=C(COC(C)=O)C(C#CCOC(C)=O)=CCCCCCCC.
What is the InChIKey of 4-(3-acetyloxyprop-1-en-2-yl)dodec-4-en-2-ynyl acetate?
The InChIKey is JQZVTFMENGUBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-5-6-7-8-9-10-12-19(13-11-14-22-17(3)20)16(2)15-23-18(4)21/h12H,2,5-10,14-15H2,1,3-4H3.
What are the key properties of 4-(3-acetyloxyprop-1-en-2-yl)dodec-4-en-2-ynyl acetate?
4-(3-acetyloxyprop-1-en-2-yl)dodec-4-en-2-ynyl acetate has a molecular weight of 320.43 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyloxyprop-1-en-2-yl)dodec-4-en-2-ynyl acetate is sourced from PubChem (CID 135068620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).