8-(1-butoxyethyl)-9-(6-ethyloct-1-enoxy)dodec-1-ene

C28H54O2 — CID 91109550

IUPAC8-(1-butoxyethyl)-9-(6-ethyloct-1-enoxy)dodec-1-ene
SMILESC=CCCCCCC(C(C)OCCCC)C(CCC)OC=CCCCC(CC)CC
InChIInChI=1S/C28H54O2/c1-7-12-14-15-18-22-27(25(6)29-23-13-8-2)28(20-9-3)30-24-19-16-17-21-26(10-4)11-5/h7,19,24-28H,1,8-18,20-23H2,2-6H3
InChIKeyRFYYAOGKWNJEBP-UHFFFAOYSA-N
MW422.74 g/mol
LogP9.25
Rot. Bonds22

About 8-(1-butoxyethyl)-9-(6-ethyloct-1-enoxy)dodec-1-ene

8-(1-butoxyethyl)-9-(6-ethyloct-1-enoxy)dodec-1-ene (PubChem CID 91109550) has the molecular formula C28H54O2 and a molecular weight of 422.74 g/mol. Its IUPAC name is 8-(1-butoxyethyl)-9-(6-ethyloct-1-enoxy)dodec-1-ene.

Molecular Properties

Compound Name8-(1-butoxyethyl)-9-(6-ethyloct-1-enoxy)dodec-1-ene
PubChem CID91109550
Molecular FormulaC28H54O2
Molecular Weight422.74 g/mol
Exact Mass422.41
IUPAC Name8-(1-butoxyethyl)-9-(6-ethyloct-1-enoxy)dodec-1-ene
SMILESC=CCCCCCC(C(C)OCCCC)C(CCC)OC=CCCCC(CC)CC
InChIInChI=1S/C28H54O2/c1-7-12-14-15-18-22-27(25(6)29-23-13-8-2)28(20-9-3)30-24-19-16-17-21-26(10-4)11-5/h7,19,24-28H,1,8-18,20-23H2,2-6H3
InChIKeyRFYYAOGKWNJEBP-UHFFFAOYSA-N
XLogP9.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-(1-butoxyethyl)-9-(6-ethyloct-1-enoxy)dodec-1-ene with MolForge

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Related Compounds

(7R,8S)-cis-7,8-epoxy-2-methyloctadec-17-ene
CID 56936246
cis-7,8-Epoxy-2-methyloctadec-17-ene
CID 76463834
Thromboxene
CID 57129285
(7s,8r)-cis-7,8-Epoxy-2-methyloctadec-17-ene
CID 90787363
3-Ethenyl-2,5-diheptyltetrahydrofuran
CID 101635053
7-Ethenyl-1-[(2-methylpropan-2-yl)oxy]decane
CID 14622045
11-Butoxy-8,9-diethylundec-1-ene
CID 17825245
11-Ethoxy-8-propylundec-1-ene
CID 17825249
2-But-3-enyl-2,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[b]furan
CID 20430922
2-methyl-2-(2-methylpent-4-enyl)-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydro-3H-cyclododeca[b]furan
CID 20430939
2-But-3-enyl-3-methyl-2,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[b]furan
CID 20430947
3-Methyl-4-(3-methylnon-1-en-4-yloxy)non-1-ene
CID 22465178

Frequently Asked Questions

What is the IUPAC name of 8-(1-butoxyethyl)-9-(6-ethyloct-1-enoxy)dodec-1-ene?
The IUPAC name of 8-(1-butoxyethyl)-9-(6-ethyloct-1-enoxy)dodec-1-ene (CID 91109550) is 8-(1-butoxyethyl)-9-(6-ethyloct-1-enoxy)dodec-1-ene.
What is the SMILES notation for 8-(1-butoxyethyl)-9-(6-ethyloct-1-enoxy)dodec-1-ene?
The canonical SMILES for 8-(1-butoxyethyl)-9-(6-ethyloct-1-enoxy)dodec-1-ene is C=CCCCCCC(C(C)OCCCC)C(CCC)OC=CCCCC(CC)CC.
What is the InChIKey of 8-(1-butoxyethyl)-9-(6-ethyloct-1-enoxy)dodec-1-ene?
The InChIKey is RFYYAOGKWNJEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O2/c1-7-12-14-15-18-22-27(25(6)29-23-13-8-2)28(20-9-3)30-24-19-16-17-21-26(10-4)11-5/h7,19,24-28H,1,8-18,20-23H2,2-6H3.
What are the key properties of 8-(1-butoxyethyl)-9-(6-ethyloct-1-enoxy)dodec-1-ene?
8-(1-butoxyethyl)-9-(6-ethyloct-1-enoxy)dodec-1-ene has a molecular weight of 422.74 g/mol, XLogP of 9.25, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-butoxyethyl)-9-(6-ethyloct-1-enoxy)dodec-1-ene is sourced from PubChem (CID 91109550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).