1-butoxydotriacontane

C36H74O — CID 91693232

IUPAC1-butoxydotriacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOCCCC
InChIInChI=1S/C36H74O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-37-35-6-4-2/h3-36H2,1-2H3
InChIKeyULDDDRQHDDRQOC-UHFFFAOYSA-N
MW522.99 g/mol
LogP13.53
Rot. Bonds34

About 1-butoxydotriacontane

1-butoxydotriacontane (PubChem CID 91693232) has the molecular formula C36H74O and a molecular weight of 522.99 g/mol. Its IUPAC name is 1-butoxydotriacontane.

Molecular Properties

Compound Name1-butoxydotriacontane
PubChem CID91693232
Molecular FormulaC36H74O
Molecular Weight522.99 g/mol
Exact Mass522.57
IUPAC Name1-butoxydotriacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOCCCC
InChIInChI=1S/C36H74O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-37-35-6-4-2/h3-36H2,1-2H3
InChIKeyULDDDRQHDDRQOC-UHFFFAOYSA-N
XLogP13.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.99
LogP ≤ 513.53
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-butoxybutane;1-octadecoxyoctadecane
CID 174669460
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
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-hexoxyhexane;yttrium
CID 87066735
1-[2-(2-tetradecoxyethoxy)ethoxy]tetradecane
CID 10743953

Frequently Asked Questions

What is the IUPAC name of 1-butoxydotriacontane?
The IUPAC name of 1-butoxydotriacontane (CID 91693232) is 1-butoxydotriacontane.
What is the SMILES notation for 1-butoxydotriacontane?
The canonical SMILES for 1-butoxydotriacontane is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOCCCC.
What is the InChIKey of 1-butoxydotriacontane?
The InChIKey is ULDDDRQHDDRQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-37-35-6-4-2/h3-36H2,1-2H3.
What are the key properties of 1-butoxydotriacontane?
1-butoxydotriacontane has a molecular weight of 522.99 g/mol, XLogP of 13.53, 34 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxydotriacontane is sourced from PubChem (CID 91693232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).