17,20-diethylhexatetraconta-17,19-diene;bis(docos-1-ene);triacont-2-ene

C124H246 — CID 173138394

IUPAC17,20-diethylhexatetraconta-17,19-diene;bis(docos-1-ene);triacont-2-ene
SMILESC=CCCCCCCCCCCCCCCCCCCCC.C=CCCCCCCCCCCCCCCCCCCCC.CC=CCCCCCCCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCCCCCC(=CC=C(CC)CCCCCCCCCCCCCCCC)CC
InChIInChI=1S/C50H98.C30H60.2C22H44/c1-5-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-50(8-4)48-47-49(7-3)45-43-41-39-37-35-33-22-20-18-16-14-12-10-6-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h47-48H,5-46H2,1-4H3;3,5H,4,6-30H2,1-2H3;2*3H,1,4-22H2,2H3
InChIKeyUYQFQTYIPFQMGZ-UHFFFAOYSA-N
MW1737.33 g/mol
LogP48.24
Rot. Bonds107

About 17,20-diethylhexatetraconta-17,19-diene;bis(docos-1-ene);triacont-2-ene

17,20-diethylhexatetraconta-17,19-diene;bis(docos-1-ene);triacont-2-ene (PubChem CID 173138394) has the molecular formula C124H246 and a molecular weight of 1737.33 g/mol. Its IUPAC name is 17,20-diethylhexatetraconta-17,19-diene;bis(docos-1-ene);triacont-2-ene.

Molecular Properties

Compound Name17,20-diethylhexatetraconta-17,19-diene;bis(docos-1-ene);triacont-2-ene
PubChem CID173138394
Molecular FormulaC124H246
Molecular Weight1737.33 g/mol
Exact Mass1735.92
IUPAC Name17,20-diethylhexatetraconta-17,19-diene;bis(docos-1-ene);triacont-2-ene
SMILESC=CCCCCCCCCCCCCCCCCCCCC.C=CCCCCCCCCCCCCCCCCCCCC.CC=CCCCCCCCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCCCCCC(=CC=C(CC)CCCCCCCCCCCCCCCC)CC
InChIInChI=1S/C50H98.C30H60.2C22H44/c1-5-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-50(8-4)48-47-49(7-3)45-43-41-39-37-35-33-22-20-18-16-14-12-10-6-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h47-48H,5-46H2,1-4H3;3,5H,4,6-30H2,1-2H3;2*3H,1,4-22H2,2H3
InChIKeyUYQFQTYIPFQMGZ-UHFFFAOYSA-N
XLogP48.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds107
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001737.33
LogP ≤ 548.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

19-tetradecylideneheptatriaconta-1,28-diene
CID 173321921
dec-1-ene;dodec-1-ene;19-pentadecylideneheptatriaconta-1,28-diene;undec-1-ene
CID 173410314
7-ethylnona-1,7-diene
CID 54551079
28-hexylpentaconta-1,28-diene
CID 90932256
13-oct-7-enyltriaconta-1,13-diene
CID 123204509
heptadeca-1,7-diene
CID 57204265
pentacosa-1,9,15-triene
CID 90876289
tetradeca-1,8-diene
CID 90913546
pentacosa-1,16-diene
CID 57082437
triaconta-1,19-diene
CID 54007897
pentaconta-1,25-diene
CID 90941740
(7E)-heptadeca-1,7-diene
CID 19050683

Frequently Asked Questions

What is the IUPAC name of 17,20-diethylhexatetraconta-17,19-diene;bis(docos-1-ene);triacont-2-ene?
The IUPAC name of 17,20-diethylhexatetraconta-17,19-diene;bis(docos-1-ene);triacont-2-ene (CID 173138394) is 17,20-diethylhexatetraconta-17,19-diene;bis(docos-1-ene);triacont-2-ene.
What is the SMILES notation for 17,20-diethylhexatetraconta-17,19-diene;bis(docos-1-ene);triacont-2-ene?
The canonical SMILES for 17,20-diethylhexatetraconta-17,19-diene;bis(docos-1-ene);triacont-2-ene is C=CCCCCCCCCCCCCCCCCCCCC.C=CCCCCCCCCCCCCCCCCCCCC.CC=CCCCCCCCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCCCCCC(=CC=C(CC)CCCCCCCCCCCCCCCC)CC.
What is the InChIKey of 17,20-diethylhexatetraconta-17,19-diene;bis(docos-1-ene);triacont-2-ene?
The InChIKey is UYQFQTYIPFQMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98.C30H60.2C22H44/c1-5-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-50(8-4)48-47-49(7-3)45-43-41-39-37-35-33-22-20-18-16-14-12-10-6-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h47-48H,5-46H2,1-4H3;3,5H,4,6-30H2,1-2H3;2*3H,1,4-22H2,2H3.
What are the key properties of 17,20-diethylhexatetraconta-17,19-diene;bis(docos-1-ene);triacont-2-ene?
17,20-diethylhexatetraconta-17,19-diene;bis(docos-1-ene);triacont-2-ene has a molecular weight of 1737.33 g/mol, XLogP of 48.24, 107 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17,20-diethylhexatetraconta-17,19-diene;bis(docos-1-ene);triacont-2-ene is sourced from PubChem (CID 173138394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).