4-hexadecan-2-yloxy-4-methyloctadecan-1-ol

C35H72O2 — CID 91103185

IUPAC4-hexadecan-2-yloxy-4-methyloctadecan-1-ol
SMILESCCCCCCCCCCCCCCC(C)OC(C)(CCCO)CCCCCCCCCCCCCC
InChIInChI=1S/C35H72O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-30-34(3)37-35(4,32-29-33-36)31-28-26-24-22-20-18-16-14-12-10-8-6-2/h34,36H,5-33H2,1-4H3
InChIKeyWEAXMAUPSJUMQB-UHFFFAOYSA-N
MW524.96 g/mol
LogP12.11
Rot. Bonds31

About 4-hexadecan-2-yloxy-4-methyloctadecan-1-ol

4-hexadecan-2-yloxy-4-methyloctadecan-1-ol (PubChem CID 91103185) has the molecular formula C35H72O2 and a molecular weight of 524.96 g/mol. Its IUPAC name is 4-hexadecan-2-yloxy-4-methyloctadecan-1-ol.

Molecular Properties

Compound Name4-hexadecan-2-yloxy-4-methyloctadecan-1-ol
PubChem CID91103185
Molecular FormulaC35H72O2
Molecular Weight524.96 g/mol
Exact Mass524.55
IUPAC Name4-hexadecan-2-yloxy-4-methyloctadecan-1-ol
SMILESCCCCCCCCCCCCCCC(C)OC(C)(CCCO)CCCCCCCCCCCCCC
InChIInChI=1S/C35H72O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-30-34(3)37-35(4,32-29-33-36)31-28-26-24-22-20-18-16-14-12-10-8-6-2/h34,36H,5-33H2,1-4H3
InChIKeyWEAXMAUPSJUMQB-UHFFFAOYSA-N
XLogP12.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.96
LogP ≤ 512.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hexadecan-2-yloxy-4-methyloctadecan-1-ol?
The IUPAC name of 4-hexadecan-2-yloxy-4-methyloctadecan-1-ol (CID 91103185) is 4-hexadecan-2-yloxy-4-methyloctadecan-1-ol.
What is the SMILES notation for 4-hexadecan-2-yloxy-4-methyloctadecan-1-ol?
The canonical SMILES for 4-hexadecan-2-yloxy-4-methyloctadecan-1-ol is CCCCCCCCCCCCCCC(C)OC(C)(CCCO)CCCCCCCCCCCCCC.
What is the InChIKey of 4-hexadecan-2-yloxy-4-methyloctadecan-1-ol?
The InChIKey is WEAXMAUPSJUMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-30-34(3)37-35(4,32-29-33-36)31-28-26-24-22-20-18-16-14-12-10-8-6-2/h34,36H,5-33H2,1-4H3.
What are the key properties of 4-hexadecan-2-yloxy-4-methyloctadecan-1-ol?
4-hexadecan-2-yloxy-4-methyloctadecan-1-ol has a molecular weight of 524.96 g/mol, XLogP of 12.11, 31 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecan-2-yloxy-4-methyloctadecan-1-ol is sourced from PubChem (CID 91103185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).