1-heptacosoxyheptacosane

C54H110O — CID 57287180

IUPAC1-heptacosoxyheptacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H110O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-54H2,1-2H3
InChIKeyDANOJQCBSAHEEG-UHFFFAOYSA-N
MW775.47 g/mol
LogP20.55
Rot. Bonds52

About 1-heptacosoxyheptacosane

1-heptacosoxyheptacosane (PubChem CID 57287180) has the molecular formula C54H110O and a molecular weight of 775.47 g/mol. Its IUPAC name is 1-heptacosoxyheptacosane.

Molecular Properties

Compound Name1-heptacosoxyheptacosane
PubChem CID57287180
Molecular FormulaC54H110O
Molecular Weight775.47 g/mol
Exact Mass774.86
IUPAC Name1-heptacosoxyheptacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H110O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-54H2,1-2H3
InChIKeyDANOJQCBSAHEEG-UHFFFAOYSA-N
XLogP20.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds52
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.47
LogP ≤ 520.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-(2-decoxyethoxy)decane
CID 14009354
1-hexoxyhexane;yttrium
CID 87066735
1-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]heptane
CID 150797704
1-[2-(2-tetradecoxyethoxy)ethoxy]tetradecane
CID 10743953
1-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 151767279

Frequently Asked Questions

What is the IUPAC name of 1-heptacosoxyheptacosane?
The IUPAC name of 1-heptacosoxyheptacosane (CID 57287180) is 1-heptacosoxyheptacosane.
What is the SMILES notation for 1-heptacosoxyheptacosane?
The canonical SMILES for 1-heptacosoxyheptacosane is CCCCCCCCCCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-heptacosoxyheptacosane?
The InChIKey is DANOJQCBSAHEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H110O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-54H2,1-2H3.
What are the key properties of 1-heptacosoxyheptacosane?
1-heptacosoxyheptacosane has a molecular weight of 775.47 g/mol, XLogP of 20.55, 52 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptacosoxyheptacosane is sourced from PubChem (CID 57287180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).