(E)-12-(1-ethoxyethoxy)dodec-5-en-3-yne

C16H28O2 — CID 6436838

IUPAC(E)-12-(1-ethoxyethoxy)dodec-5-en-3-yne
SMILESCCC#C/C=C/CCCCCCOC(C)OCC
InChIInChI=1S/C16H28O2/c1-4-6-7-8-9-10-11-12-13-14-15-18-16(3)17-5-2/h8-9,16H,4-5,10-15H2,1-3H3/b9-8+
InChIKeyAFFLAKUHPBBSGC-CMDGGOBGSA-N
MW252.40 g/mol
LogP4.31
Rot. Bonds10

About (E)-12-(1-ethoxyethoxy)dodec-5-en-3-yne

(E)-12-(1-ethoxyethoxy)dodec-5-en-3-yne (PubChem CID 6436838) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (E)-12-(1-ethoxyethoxy)dodec-5-en-3-yne.

Molecular Properties

Compound Name(E)-12-(1-ethoxyethoxy)dodec-5-en-3-yne
PubChem CID6436838
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(E)-12-(1-ethoxyethoxy)dodec-5-en-3-yne
SMILESCCC#C/C=C/CCCCCCOC(C)OCC
InChIInChI=1S/C16H28O2/c1-4-6-7-8-9-10-11-12-13-14-15-18-16(3)17-5-2/h8-9,16H,4-5,10-15H2,1-3H3/b9-8+
InChIKeyAFFLAKUHPBBSGC-CMDGGOBGSA-N
XLogP4.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1-ethoxyethoxy)heptadec-8-ene
CID 10496409
11-(1-ethoxyethoxy)undec-1-ene
CID 10900817
(Z)-non-4-en-6-yn-1-amine
CID 126649191
1-bromo-8-(1-ethoxyethoxy)octane
CID 12607748
1,1-diethoxyethane;stannane
CID 87529398
(Z)-heptadec-8-en-6-yne
CID 101260338
1,1-diethoxyethane
CID 7765
(Z)-oct-3-en-5-yne
CID 5367081
1,1-diethoxyethane;sulfane
CID 87563963
dec-5-en-3,7-diyne
CID 72728474
[(E)-dodec-3-en-1-ynoxy]-tri(propan-2-yl)silane
CID 135055267
5-(1-ethoxyethoxy)pentyl-triphenylphosphanium
CID 71386152

Frequently Asked Questions

What is the IUPAC name of (E)-12-(1-ethoxyethoxy)dodec-5-en-3-yne?
The IUPAC name of (E)-12-(1-ethoxyethoxy)dodec-5-en-3-yne (CID 6436838) is (E)-12-(1-ethoxyethoxy)dodec-5-en-3-yne.
What is the SMILES notation for (E)-12-(1-ethoxyethoxy)dodec-5-en-3-yne?
The canonical SMILES for (E)-12-(1-ethoxyethoxy)dodec-5-en-3-yne is CCC#C/C=C/CCCCCCOC(C)OCC.
What is the InChIKey of (E)-12-(1-ethoxyethoxy)dodec-5-en-3-yne?
The InChIKey is AFFLAKUHPBBSGC-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H28O2/c1-4-6-7-8-9-10-11-12-13-14-15-18-16(3)17-5-2/h8-9,16H,4-5,10-15H2,1-3H3/b9-8+.
What are the key properties of (E)-12-(1-ethoxyethoxy)dodec-5-en-3-yne?
(E)-12-(1-ethoxyethoxy)dodec-5-en-3-yne has a molecular weight of 252.40 g/mol, XLogP of 4.31, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-12-(1-ethoxyethoxy)dodec-5-en-3-yne is sourced from PubChem (CID 6436838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).