1-butoxybutane;1-octadecoxyoctadecane

C44H92O2 — CID 174669460

IUPAC1-butoxybutane;1-octadecoxyoctadecane
SMILESCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCC.CCCCOCCCC
InChIInChI=1S/C36H74O.C8H18O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-8-6-4-2/h3-36H2,1-2H3;3-8H2,1-2H3
InChIKeyJTLGHGQDYKWJGR-UHFFFAOYSA-N
MW653.22 g/mol
LogP16.13
Rot. Bonds40

About 1-butoxybutane;1-octadecoxyoctadecane

1-butoxybutane;1-octadecoxyoctadecane (PubChem CID 174669460) has the molecular formula C44H92O2 and a molecular weight of 653.22 g/mol. Its IUPAC name is 1-butoxybutane;1-octadecoxyoctadecane.

Molecular Properties

Compound Name1-butoxybutane;1-octadecoxyoctadecane
PubChem CID174669460
Molecular FormulaC44H92O2
Molecular Weight653.22 g/mol
Exact Mass652.71
IUPAC Name1-butoxybutane;1-octadecoxyoctadecane
SMILESCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCC.CCCCOCCCC
InChIInChI=1S/C36H74O.C8H18O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-8-6-4-2/h3-36H2,1-2H3;3-8H2,1-2H3
InChIKeyJTLGHGQDYKWJGR-UHFFFAOYSA-N
XLogP16.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.22
LogP ≤ 516.13
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-butoxydotriacontane
CID 91693232
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-(2-decoxyethoxy)decane
CID 14009354
1-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]octane
CID 86197097
1-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]heptane
CID 150797704

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;1-octadecoxyoctadecane?
The IUPAC name of 1-butoxybutane;1-octadecoxyoctadecane (CID 174669460) is 1-butoxybutane;1-octadecoxyoctadecane.
What is the SMILES notation for 1-butoxybutane;1-octadecoxyoctadecane?
The canonical SMILES for 1-butoxybutane;1-octadecoxyoctadecane is CCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCC.CCCCOCCCC.
What is the InChIKey of 1-butoxybutane;1-octadecoxyoctadecane?
The InChIKey is JTLGHGQDYKWJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74O.C8H18O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-8-6-4-2/h3-36H2,1-2H3;3-8H2,1-2H3.
What are the key properties of 1-butoxybutane;1-octadecoxyoctadecane?
1-butoxybutane;1-octadecoxyoctadecane has a molecular weight of 653.22 g/mol, XLogP of 16.13, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;1-octadecoxyoctadecane is sourced from PubChem (CID 174669460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).