2-(17-hexadecyltetratriacontan-17-yloxy)acetaldehyde

C52H104O2 — CID 91049019

IUPAC2-(17-hexadecyltetratriacontan-17-yloxy)acetaldehyde
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)OCC=O
InChIInChI=1S/C52H104O2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52(54-51-50-53,47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h50H,4-49,51H2,1-3H3
InChIKeyPMZBZRSLLXVPPC-UHFFFAOYSA-N
MW761.40 g/mol
LogP18.94
Rot. Bonds49

About 2-(17-hexadecyltetratriacontan-17-yloxy)acetaldehyde

2-(17-hexadecyltetratriacontan-17-yloxy)acetaldehyde (PubChem CID 91049019) has the molecular formula C52H104O2 and a molecular weight of 761.40 g/mol. Its IUPAC name is 2-(17-hexadecyltetratriacontan-17-yloxy)acetaldehyde.

Molecular Properties

Compound Name2-(17-hexadecyltetratriacontan-17-yloxy)acetaldehyde
PubChem CID91049019
Molecular FormulaC52H104O2
Molecular Weight761.40 g/mol
Exact Mass760.80
IUPAC Name2-(17-hexadecyltetratriacontan-17-yloxy)acetaldehyde
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)OCC=O
InChIInChI=1S/C52H104O2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52(54-51-50-53,47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h50H,4-49,51H2,1-3H3
InChIKeyPMZBZRSLLXVPPC-UHFFFAOYSA-N
XLogP18.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds49
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.40
LogP ≤ 518.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 159441841
17-hexadecyltetratriacontan-17-yloxysilane
CID 173060502
2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde
CID 151299971
2,2-diaminononadecanal
CID 174639671
11-propyl-11-(11-propylhenicosan-11-ylperoxy)henicosane
CID 155668142
1-(13-decylhexacosan-13-yloxy)propan-2-ol
CID 118040395
ruthenium;tridecanal
CID 175429355
10-methoxy-10-propylicosane
CID 158279749
2,2-diethoxynonane
CID 89439020
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CID 159618690

Frequently Asked Questions

What is the IUPAC name of 2-(17-hexadecyltetratriacontan-17-yloxy)acetaldehyde?
The IUPAC name of 2-(17-hexadecyltetratriacontan-17-yloxy)acetaldehyde (CID 91049019) is 2-(17-hexadecyltetratriacontan-17-yloxy)acetaldehyde.
What is the SMILES notation for 2-(17-hexadecyltetratriacontan-17-yloxy)acetaldehyde?
The canonical SMILES for 2-(17-hexadecyltetratriacontan-17-yloxy)acetaldehyde is CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)OCC=O.
What is the InChIKey of 2-(17-hexadecyltetratriacontan-17-yloxy)acetaldehyde?
The InChIKey is PMZBZRSLLXVPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H104O2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52(54-51-50-53,47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h50H,4-49,51H2,1-3H3.
What are the key properties of 2-(17-hexadecyltetratriacontan-17-yloxy)acetaldehyde?
2-(17-hexadecyltetratriacontan-17-yloxy)acetaldehyde has a molecular weight of 761.40 g/mol, XLogP of 18.94, 49 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(17-hexadecyltetratriacontan-17-yloxy)acetaldehyde is sourced from PubChem (CID 91049019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).