17-(hexadecoxymethyl)tritriacontan-15-ol

C50H102O2 — CID 139727197

IUPAC17-(hexadecoxymethyl)tritriacontan-15-ol
SMILESCCCCCCCCCCCCCCCCOCC(CCCCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCC
InChIInChI=1S/C50H102O2/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-49(47-50(51)45-42-39-36-33-30-24-21-18-15-12-9-6-3)48-52-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h49-51H,4-48H2,1-3H3
InChIKeyRCFLBUCDGWREGX-UHFFFAOYSA-N
MW735.36 g/mol
LogP17.81
Rot. Bonds47

About 17-(hexadecoxymethyl)tritriacontan-15-ol

17-(hexadecoxymethyl)tritriacontan-15-ol (PubChem CID 139727197) has the molecular formula C50H102O2 and a molecular weight of 735.36 g/mol. Its IUPAC name is 17-(hexadecoxymethyl)tritriacontan-15-ol.

Molecular Properties

Compound Name17-(hexadecoxymethyl)tritriacontan-15-ol
PubChem CID139727197
Molecular FormulaC50H102O2
Molecular Weight735.36 g/mol
Exact Mass734.79
IUPAC Name17-(hexadecoxymethyl)tritriacontan-15-ol
SMILESCCCCCCCCCCCCCCCCOCC(CCCCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCC
InChIInChI=1S/C50H102O2/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-49(47-50(51)45-42-39-36-33-30-24-21-18-15-12-9-6-3)48-52-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h49-51H,4-48H2,1-3H3
InChIKeyRCFLBUCDGWREGX-UHFFFAOYSA-N
XLogP17.81
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds47
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.36
LogP ≤ 517.81
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 17-(hexadecoxymethyl)tritriacontan-15-ol?
The IUPAC name of 17-(hexadecoxymethyl)tritriacontan-15-ol (CID 139727197) is 17-(hexadecoxymethyl)tritriacontan-15-ol.
What is the SMILES notation for 17-(hexadecoxymethyl)tritriacontan-15-ol?
The canonical SMILES for 17-(hexadecoxymethyl)tritriacontan-15-ol is CCCCCCCCCCCCCCCCOCC(CCCCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCC.
What is the InChIKey of 17-(hexadecoxymethyl)tritriacontan-15-ol?
The InChIKey is RCFLBUCDGWREGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H102O2/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-49(47-50(51)45-42-39-36-33-30-24-21-18-15-12-9-6-3)48-52-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h49-51H,4-48H2,1-3H3.
What are the key properties of 17-(hexadecoxymethyl)tritriacontan-15-ol?
17-(hexadecoxymethyl)tritriacontan-15-ol has a molecular weight of 735.36 g/mol, XLogP of 17.81, 47 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(hexadecoxymethyl)tritriacontan-15-ol is sourced from PubChem (CID 139727197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).