15-[2-[2,4-di(nonyl)phenoxy]ethoxy]pentadecanal

C41H74O3 — CID 58616728

IUPAC15-[2-[2,4-di(nonyl)phenoxy]ethoxy]pentadecanal
SMILESCCCCCCCCCc1ccc(OCCOCCCCCCCCCCCCCCC=O)c(CCCCCCCCC)c1
InChIInChI=1S/C41H74O3/c1-3-5-7-9-18-22-26-30-39-32-33-41(40(38-39)31-27-23-19-10-8-6-4-2)44-37-36-43-35-29-25-21-17-15-13-11-12-14-16-20-24-28-34-42/h32-34,38H,3-31,35-37H2,1-2H3
InChIKeyBZYQZNOXGTUUFK-UHFFFAOYSA-N
MW615.04 g/mol
LogP12.94
Rot. Bonds35

About 15-[2-[2,4-di(nonyl)phenoxy]ethoxy]pentadecanal

15-[2-[2,4-di(nonyl)phenoxy]ethoxy]pentadecanal (PubChem CID 58616728) has the molecular formula C41H74O3 and a molecular weight of 615.04 g/mol. Its IUPAC name is 15-[2-[2,4-di(nonyl)phenoxy]ethoxy]pentadecanal.

Molecular Properties

Compound Name15-[2-[2,4-di(nonyl)phenoxy]ethoxy]pentadecanal
PubChem CID58616728
Molecular FormulaC41H74O3
Molecular Weight615.04 g/mol
Exact Mass614.56
IUPAC Name15-[2-[2,4-di(nonyl)phenoxy]ethoxy]pentadecanal
SMILESCCCCCCCCCc1ccc(OCCOCCCCCCCCCCCCCCC=O)c(CCCCCCCCC)c1
InChIInChI=1S/C41H74O3/c1-3-5-7-9-18-22-26-30-39-32-33-41(40(38-39)31-27-23-19-10-8-6-4-2)44-37-36-43-35-29-25-21-17-15-13-11-12-14-16-20-24-28-34-42/h32-34,38H,3-31,35-37H2,1-2H3
InChIKeyBZYQZNOXGTUUFK-UHFFFAOYSA-N
XLogP12.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.04
LogP ≤ 512.94
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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Related Compounds

15-[2-(2,4,6-tripentylphenoxy)ethoxy]pentadecanal
CID 58616718
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 14572973
4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
CID 101315717
4-(2,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315249
sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate
CID 101315500
4-(2,4-dioctylphenoxy)butane-2-sulfonic acid
CID 101315765
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
3-[2-[2-[2-(2-fluoro-4-propylphenoxy)ethoxy]ethoxy]ethoxy]propanal
CID 176954781
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
1-[2-[2-[[2-[2-[(dimethylamino)methoxy]ethoxy]-3-[[2-[2-[(dimethylamino)methoxy]ethoxy]-3-[[2-[2-[(dimethylamino)methoxy]ethoxy]-3-[[2-[2-[(dimethylamino)methoxy]ethoxy]-3-[[2-[2-[(dimethylamino)methoxy]ethoxy]-3-[[2-[2-[(dimethylamino)methoxy]ethoxy]-5-tricosylphenyl]methyl]-5-tricosylphenyl]methyl]-5-tricosylphenyl]methyl]-5-tricosylphenyl]methyl]-5-tricosylphenyl]methyl]-5-tricosylphenyl]methyl]-4-tricosylphenoxy]ethoxy]-N,N-dimethylmethanamine
CID 140758867
2-[2-(aminomethyl)-4-pentylphenoxy]ethyl sulfite
CID 174482066
[2,4-di(nonyl)phenoxy]-dihydroxy-bis(4-nonylphenyl)-λ5-phosphane
CID 68692606

Frequently Asked Questions

What is the IUPAC name of 15-[2-[2,4-di(nonyl)phenoxy]ethoxy]pentadecanal?
The IUPAC name of 15-[2-[2,4-di(nonyl)phenoxy]ethoxy]pentadecanal (CID 58616728) is 15-[2-[2,4-di(nonyl)phenoxy]ethoxy]pentadecanal.
What is the SMILES notation for 15-[2-[2,4-di(nonyl)phenoxy]ethoxy]pentadecanal?
The canonical SMILES for 15-[2-[2,4-di(nonyl)phenoxy]ethoxy]pentadecanal is CCCCCCCCCc1ccc(OCCOCCCCCCCCCCCCCCC=O)c(CCCCCCCCC)c1.
What is the InChIKey of 15-[2-[2,4-di(nonyl)phenoxy]ethoxy]pentadecanal?
The InChIKey is BZYQZNOXGTUUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74O3/c1-3-5-7-9-18-22-26-30-39-32-33-41(40(38-39)31-27-23-19-10-8-6-4-2)44-37-36-43-35-29-25-21-17-15-13-11-12-14-16-20-24-28-34-42/h32-34,38H,3-31,35-37H2,1-2H3.
What are the key properties of 15-[2-[2,4-di(nonyl)phenoxy]ethoxy]pentadecanal?
15-[2-[2,4-di(nonyl)phenoxy]ethoxy]pentadecanal has a molecular weight of 615.04 g/mol, XLogP of 12.94, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[2-[2,4-di(nonyl)phenoxy]ethoxy]pentadecanal is sourced from PubChem (CID 58616728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).