(E)-3-(4-prop-2-enoxybut-2-ynoxy)dodec-6-en-1-yne

C19H28O2 — CID 10708513

IUPAC(E)-3-(4-prop-2-enoxybut-2-ynoxy)dodec-6-en-1-yne
SMILESC#CC(CC/C=C/CCCCC)OCC#CCOCC=C
InChIInChI=1S/C19H28O2/c1-4-7-8-9-10-11-12-15-19(6-3)21-18-14-13-17-20-16-5-2/h3,5,10-11,19H,2,4,7-9,12,15-18H2,1H3/b11-10+
InChIKeySTLDJSBHTHPLIX-ZHACJKMWSA-N
MW288.43 g/mol
LogP4.13
Rot. Bonds12

About (E)-3-(4-prop-2-enoxybut-2-ynoxy)dodec-6-en-1-yne

(E)-3-(4-prop-2-enoxybut-2-ynoxy)dodec-6-en-1-yne (PubChem CID 10708513) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (E)-3-(4-prop-2-enoxybut-2-ynoxy)dodec-6-en-1-yne.

Molecular Properties

Compound Name(E)-3-(4-prop-2-enoxybut-2-ynoxy)dodec-6-en-1-yne
PubChem CID10708513
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(E)-3-(4-prop-2-enoxybut-2-ynoxy)dodec-6-en-1-yne
SMILESC#CC(CC/C=C/CCCCC)OCC#CCOCC=C
InChIInChI=1S/C19H28O2/c1-4-7-8-9-10-11-12-15-19(6-3)21-18-14-13-17-20-16-5-2/h3,5,10-11,19H,2,4,7-9,12,15-18H2,1H3/b11-10+
InChIKeySTLDJSBHTHPLIX-ZHACJKMWSA-N
XLogP4.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-prop-2-enoxybut-2-ynoxy)dodec-6-en-1-yne?
The IUPAC name of (E)-3-(4-prop-2-enoxybut-2-ynoxy)dodec-6-en-1-yne (CID 10708513) is (E)-3-(4-prop-2-enoxybut-2-ynoxy)dodec-6-en-1-yne.
What is the SMILES notation for (E)-3-(4-prop-2-enoxybut-2-ynoxy)dodec-6-en-1-yne?
The canonical SMILES for (E)-3-(4-prop-2-enoxybut-2-ynoxy)dodec-6-en-1-yne is C#CC(CC/C=C/CCCCC)OCC#CCOCC=C.
What is the InChIKey of (E)-3-(4-prop-2-enoxybut-2-ynoxy)dodec-6-en-1-yne?
The InChIKey is STLDJSBHTHPLIX-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H28O2/c1-4-7-8-9-10-11-12-15-19(6-3)21-18-14-13-17-20-16-5-2/h3,5,10-11,19H,2,4,7-9,12,15-18H2,1H3/b11-10+.
What are the key properties of (E)-3-(4-prop-2-enoxybut-2-ynoxy)dodec-6-en-1-yne?
(E)-3-(4-prop-2-enoxybut-2-ynoxy)dodec-6-en-1-yne has a molecular weight of 288.43 g/mol, XLogP of 4.13, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-prop-2-enoxybut-2-ynoxy)dodec-6-en-1-yne is sourced from PubChem (CID 10708513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).