26-heptadecylnonapentacont-1-ene

C76H152 — CID 123445046

IUPAC26-heptadecylnonapentacont-1-ene
SMILESC=CCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C76H152/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-38-39-40-41-42-43-45-47-49-51-54-57-60-63-66-69-72-75-76(73-70-67-64-61-58-55-52-27-24-21-18-15-12-9-6-3)74-71-68-65-62-59-56-53-50-48-46-44-35-33-31-29-26-23-20-17-14-11-8-5-2/h5,76H,2,4,6-75H2,1,3H3
InChIKeyWJSBKHLUVGGPNY-UHFFFAOYSA-N
MW1066.05 g/mol
LogP29.53
Rot. Bonds72

About 26-heptadecylnonapentacont-1-ene

26-heptadecylnonapentacont-1-ene (PubChem CID 123445046) has the molecular formula C76H152 and a molecular weight of 1066.05 g/mol. Its IUPAC name is 26-heptadecylnonapentacont-1-ene.

Molecular Properties

Compound Name26-heptadecylnonapentacont-1-ene
PubChem CID123445046
Molecular FormulaC76H152
Molecular Weight1066.05 g/mol
Exact Mass1065.19
IUPAC Name26-heptadecylnonapentacont-1-ene
SMILESC=CCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C76H152/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-38-39-40-41-42-43-45-47-49-51-54-57-60-63-66-69-72-75-76(73-70-67-64-61-58-55-52-27-24-21-18-15-12-9-6-3)74-71-68-65-62-59-56-53-50-48-46-44-35-33-31-29-26-23-20-17-14-11-8-5-2/h5,76H,2,4,6-75H2,1,3H3
InChIKeyWJSBKHLUVGGPNY-UHFFFAOYSA-N
XLogP29.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds72
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.05
LogP ≤ 529.53
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

7-pentyltridec-1-ene
CID 123620244
12-pentyltricosa-1,22-diene
CID 102409743
9-butyltetracosane;icosane;oct-1-ene
CID 159857155
7-butylundec-1-ene
CID 174048295
10-ethyldocos-1-ene
CID 91804827
8-ethylpentadec-1-ene
CID 91081893
9-ethylhexadec-1-ene
CID 163949602
9-propyldodec-1-ene
CID 174048054
7-propylundec-1-ene
CID 174048285
6-ethyltridec-1-ene
CID 174048481
13-pent-4-enylheptacosa-1,26-diene
CID 91232021
octadeca-1,17-diene;tetradec-1-ene
CID 173070986

Frequently Asked Questions

What is the IUPAC name of 26-heptadecylnonapentacont-1-ene?
The IUPAC name of 26-heptadecylnonapentacont-1-ene (CID 123445046) is 26-heptadecylnonapentacont-1-ene.
What is the SMILES notation for 26-heptadecylnonapentacont-1-ene?
The canonical SMILES for 26-heptadecylnonapentacont-1-ene is C=CCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 26-heptadecylnonapentacont-1-ene?
The InChIKey is WJSBKHLUVGGPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H152/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-38-39-40-41-42-43-45-47-49-51-54-57-60-63-66-69-72-75-76(73-70-67-64-61-58-55-52-27-24-21-18-15-12-9-6-3)74-71-68-65-62-59-56-53-50-48-46-44-35-33-31-29-26-23-20-17-14-11-8-5-2/h5,76H,2,4,6-75H2,1,3H3.
What are the key properties of 26-heptadecylnonapentacont-1-ene?
26-heptadecylnonapentacont-1-ene has a molecular weight of 1066.05 g/mol, XLogP of 29.53, 72 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 26-heptadecylnonapentacont-1-ene is sourced from PubChem (CID 123445046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).