cyclohexaconta-1,5,13,17,25,29,37,41,49,53-decaene

C60H100 — CID 23412584

IUPACcyclohexaconta-1,5,13,17,25,29,37,41,49,53-decaene
SMILESC1=CCCCCCCC=CCCC=CCCCCCCC=CCCC=CCCCCCCC=CCCC=CCCCCCCC=CCCC=CCCCCCCC=CCC1
InChIInChI=1S/C60H100/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1/h1-2,7,9,16,18,23-26,31,33,40,42,47-50,55,57H,3-6,8,10-15,17,19-22,27-30,32,34-39,41,43-46,51-54,56,58-60H2
InChIKeyAZTWAVZNPYWQBG-UHFFFAOYSA-N
MW821.46 g/mol
LogP21.17
Rot. Bonds

About cyclohexaconta-1,5,13,17,25,29,37,41,49,53-decaene

cyclohexaconta-1,5,13,17,25,29,37,41,49,53-decaene (PubChem CID 23412584) has the molecular formula C60H100 and a molecular weight of 821.46 g/mol. Its IUPAC name is cyclohexaconta-1,5,13,17,25,29,37,41,49,53-decaene.

Molecular Properties

Compound Namecyclohexaconta-1,5,13,17,25,29,37,41,49,53-decaene
PubChem CID23412584
Molecular FormulaC60H100
Molecular Weight821.46 g/mol
Exact Mass820.78
IUPAC Namecyclohexaconta-1,5,13,17,25,29,37,41,49,53-decaene
SMILESC1=CCCCCCCC=CCCC=CCCCCCCC=CCCC=CCCCCCCC=CCCC=CCCCCCCC=CCCC=CCCCCCCC=CCC1
InChIInChI=1S/C60H100/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1/h1-2,7,9,16,18,23-26,31,33,40,42,47-50,55,57H,3-6,8,10-15,17,19-22,27-30,32,34-39,41,43-46,51-54,56,58-60H2
InChIKeyAZTWAVZNPYWQBG-UHFFFAOYSA-N
XLogP21.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.46
LogP ≤ 521.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexaconta-1,5,13,17,25,29,37,41,49,53-decaene?
The IUPAC name of cyclohexaconta-1,5,13,17,25,29,37,41,49,53-decaene (CID 23412584) is cyclohexaconta-1,5,13,17,25,29,37,41,49,53-decaene.
What is the SMILES notation for cyclohexaconta-1,5,13,17,25,29,37,41,49,53-decaene?
The canonical SMILES for cyclohexaconta-1,5,13,17,25,29,37,41,49,53-decaene is C1=CCCCCCCC=CCCC=CCCCCCCC=CCCC=CCCCCCCC=CCCC=CCCCCCCC=CCCC=CCCCCCCC=CCC1.
What is the InChIKey of cyclohexaconta-1,5,13,17,25,29,37,41,49,53-decaene?
The InChIKey is AZTWAVZNPYWQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H100/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1/h1-2,7,9,16,18,23-26,31,33,40,42,47-50,55,57H,3-6,8,10-15,17,19-22,27-30,32,34-39,41,43-46,51-54,56,58-60H2.
What are the key properties of cyclohexaconta-1,5,13,17,25,29,37,41,49,53-decaene?
cyclohexaconta-1,5,13,17,25,29,37,41,49,53-decaene has a molecular weight of 821.46 g/mol, XLogP of 21.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexaconta-1,5,13,17,25,29,37,41,49,53-decaene is sourced from PubChem (CID 23412584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).