28-hexylpentaconta-1,28-diene

C56H110 — CID 90932256

IUPAC28-hexylpentaconta-1,28-diene
SMILESC=CCCCCCCCCCCCCCCCCCCCCCCCCCC(=CCCCCCCCCCCCCCCCCCCCCC)CCCCCC
InChIInChI=1S/C56H110/c1-4-7-10-13-15-17-19-21-23-25-27-29-30-31-32-33-35-37-39-41-43-45-47-49-52-55-56(53-50-12-9-6-3)54-51-48-46-44-42-40-38-36-34-28-26-24-22-20-18-16-14-11-8-5-2/h4,54H,1,5-53,55H2,2-3H3
InChIKeyDDVZECWJZIWOFH-UHFFFAOYSA-N
MW783.50 g/mol
LogP21.64
Rot. Bonds51

About 28-hexylpentaconta-1,28-diene

28-hexylpentaconta-1,28-diene (PubChem CID 90932256) has the molecular formula C56H110 and a molecular weight of 783.50 g/mol. Its IUPAC name is 28-hexylpentaconta-1,28-diene.

Molecular Properties

Compound Name28-hexylpentaconta-1,28-diene
PubChem CID90932256
Molecular FormulaC56H110
Molecular Weight783.50 g/mol
Exact Mass782.86
IUPAC Name28-hexylpentaconta-1,28-diene
SMILESC=CCCCCCCCCCCCCCCCCCCCCCCCCCC(=CCCCCCCCCCCCCCCCCCCCCC)CCCCCC
InChIInChI=1S/C56H110/c1-4-7-10-13-15-17-19-21-23-25-27-29-30-31-32-33-35-37-39-41-43-45-47-49-52-55-56(53-50-12-9-6-3)54-51-48-46-44-42-40-38-36-34-28-26-24-22-20-18-16-14-11-8-5-2/h4,54H,1,5-53,55H2,2-3H3
InChIKeyDDVZECWJZIWOFH-UHFFFAOYSA-N
XLogP21.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds51
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.50
LogP ≤ 521.64
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'}

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Related Compounds

13-oct-7-enyltriaconta-1,13-diene
CID 123204509
19-tetradecylideneheptatriaconta-1,28-diene
CID 173321921
dec-1-ene;dodec-1-ene;19-pentadecylideneheptatriaconta-1,28-diene;undec-1-ene
CID 173410314
(5Z)-5-nonylidenenonadec-18-enal
CID 87998044
6-but-3-enylundec-5-ene
CID 175604852
7-but-3-enylheptadeca-1,7,16-triene
CID 56610542
6-ethyltridec-6-ene
CID 123238287
(Z)-7-ethyltetradec-7-ene
CID 134978641
octadecane;octadec-1-ene
CID 162018238
(E)-6-butylpentadec-6-en-1-ol
CID 10265818
octadeca-1,17-diene;tetradec-1-ene
CID 173070986
non-1-ene
CID 141296734

Frequently Asked Questions

What is the IUPAC name of 28-hexylpentaconta-1,28-diene?
The IUPAC name of 28-hexylpentaconta-1,28-diene (CID 90932256) is 28-hexylpentaconta-1,28-diene.
What is the SMILES notation for 28-hexylpentaconta-1,28-diene?
The canonical SMILES for 28-hexylpentaconta-1,28-diene is C=CCCCCCCCCCCCCCCCCCCCCCCCCCC(=CCCCCCCCCCCCCCCCCCCCCC)CCCCCC.
What is the InChIKey of 28-hexylpentaconta-1,28-diene?
The InChIKey is DDVZECWJZIWOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H110/c1-4-7-10-13-15-17-19-21-23-25-27-29-30-31-32-33-35-37-39-41-43-45-47-49-52-55-56(53-50-12-9-6-3)54-51-48-46-44-42-40-38-36-34-28-26-24-22-20-18-16-14-11-8-5-2/h4,54H,1,5-53,55H2,2-3H3.
What are the key properties of 28-hexylpentaconta-1,28-diene?
28-hexylpentaconta-1,28-diene has a molecular weight of 783.50 g/mol, XLogP of 21.64, 51 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 28-hexylpentaconta-1,28-diene is sourced from PubChem (CID 90932256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).