15-[2-(2,4,6-tripentylphenoxy)ethoxy]pentadecanal

C38H68O3 — CID 58616718

IUPAC15-[2-(2,4,6-tripentylphenoxy)ethoxy]pentadecanal
SMILESCCCCCc1cc(CCCCC)c(OCCOCCCCCCCCCCCCCCC=O)c(CCCCC)c1
InChIInChI=1S/C38H68O3/c1-4-7-21-26-35-33-36(27-22-8-5-2)38(37(34-35)28-23-9-6-3)41-32-31-40-30-25-20-18-16-14-12-10-11-13-15-17-19-24-29-39/h29,33-34H,4-28,30-32H2,1-3H3
InChIKeyODOSZGAVOWQXTC-UHFFFAOYSA-N
MW572.96 g/mol
LogP11.55
Rot. Bonds31

About 15-[2-(2,4,6-tripentylphenoxy)ethoxy]pentadecanal

15-[2-(2,4,6-tripentylphenoxy)ethoxy]pentadecanal (PubChem CID 58616718) has the molecular formula C38H68O3 and a molecular weight of 572.96 g/mol. Its IUPAC name is 15-[2-(2,4,6-tripentylphenoxy)ethoxy]pentadecanal.

Molecular Properties

Compound Name15-[2-(2,4,6-tripentylphenoxy)ethoxy]pentadecanal
PubChem CID58616718
Molecular FormulaC38H68O3
Molecular Weight572.96 g/mol
Exact Mass572.52
IUPAC Name15-[2-(2,4,6-tripentylphenoxy)ethoxy]pentadecanal
SMILESCCCCCc1cc(CCCCC)c(OCCOCCCCCCCCCCCCCCC=O)c(CCCCC)c1
InChIInChI=1S/C38H68O3/c1-4-7-21-26-35-33-36(27-22-8-5-2)38(37(34-35)28-23-9-6-3)41-32-31-40-30-25-20-18-16-14-12-10-11-13-15-17-19-24-29-39/h29,33-34H,4-28,30-32H2,1-3H3
InChIKeyODOSZGAVOWQXTC-UHFFFAOYSA-N
XLogP11.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.96
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 15-[2-(2,4,6-tripentylphenoxy)ethoxy]pentadecanal?
The IUPAC name of 15-[2-(2,4,6-tripentylphenoxy)ethoxy]pentadecanal (CID 58616718) is 15-[2-(2,4,6-tripentylphenoxy)ethoxy]pentadecanal.
What is the SMILES notation for 15-[2-(2,4,6-tripentylphenoxy)ethoxy]pentadecanal?
The canonical SMILES for 15-[2-(2,4,6-tripentylphenoxy)ethoxy]pentadecanal is CCCCCc1cc(CCCCC)c(OCCOCCCCCCCCCCCCCCC=O)c(CCCCC)c1.
What is the InChIKey of 15-[2-(2,4,6-tripentylphenoxy)ethoxy]pentadecanal?
The InChIKey is ODOSZGAVOWQXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68O3/c1-4-7-21-26-35-33-36(27-22-8-5-2)38(37(34-35)28-23-9-6-3)41-32-31-40-30-25-20-18-16-14-12-10-11-13-15-17-19-24-29-39/h29,33-34H,4-28,30-32H2,1-3H3.
What are the key properties of 15-[2-(2,4,6-tripentylphenoxy)ethoxy]pentadecanal?
15-[2-(2,4,6-tripentylphenoxy)ethoxy]pentadecanal has a molecular weight of 572.96 g/mol, XLogP of 11.55, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[2-(2,4,6-tripentylphenoxy)ethoxy]pentadecanal is sourced from PubChem (CID 58616718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).