1-(6-octadecoxyhexoxy)octadecane

C42H86O2 — CID 139884769

IUPAC1-(6-octadecoxyhexoxy)octadecane
SMILESCCCCCCCCCCCCCCCCCCOCCCCCCOCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H86O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-43-41-37-33-34-38-42-44-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3
InChIKeyKIGPEXJXYGETCH-UHFFFAOYSA-N
MW623.15 g/mol
LogP15.10
Rot. Bonds41

About 1-(6-octadecoxyhexoxy)octadecane

1-(6-octadecoxyhexoxy)octadecane (PubChem CID 139884769) has the molecular formula C42H86O2 and a molecular weight of 623.15 g/mol. Its IUPAC name is 1-(6-octadecoxyhexoxy)octadecane.

Molecular Properties

Compound Name1-(6-octadecoxyhexoxy)octadecane
PubChem CID139884769
Molecular FormulaC42H86O2
Molecular Weight623.15 g/mol
Exact Mass622.66
IUPAC Name1-(6-octadecoxyhexoxy)octadecane
SMILESCCCCCCCCCCCCCCCCCCOCCCCCCOCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H86O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-43-41-37-33-34-38-42-44-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3
InChIKeyKIGPEXJXYGETCH-UHFFFAOYSA-N
XLogP15.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds41
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.15
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-heptacosoxyheptacosane
CID 57287180
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-(6-octadecoxyhexoxy)octadecane?
The IUPAC name of 1-(6-octadecoxyhexoxy)octadecane (CID 139884769) is 1-(6-octadecoxyhexoxy)octadecane.
What is the SMILES notation for 1-(6-octadecoxyhexoxy)octadecane?
The canonical SMILES for 1-(6-octadecoxyhexoxy)octadecane is CCCCCCCCCCCCCCCCCCOCCCCCCOCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-(6-octadecoxyhexoxy)octadecane?
The InChIKey is KIGPEXJXYGETCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-43-41-37-33-34-38-42-44-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3.
What are the key properties of 1-(6-octadecoxyhexoxy)octadecane?
1-(6-octadecoxyhexoxy)octadecane has a molecular weight of 623.15 g/mol, XLogP of 15.10, 41 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-octadecoxyhexoxy)octadecane is sourced from PubChem (CID 139884769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).