2-(3-henicosan-11-yloxy-5-pentadecylphenoxy)ethanol

C44H82O3 — CID 176949214

IUPAC2-(3-henicosan-11-yloxy-5-pentadecylphenoxy)ethanol
SMILESCCCCCCCCCCCCCCCc1cc(OCCO)cc(OC(CCCCCCCCCC)CCCCCCCCCC)c1
InChIInChI=1S/C44H82O3/c1-4-7-10-13-16-19-20-21-22-23-24-27-30-33-41-38-43(46-37-36-45)40-44(39-41)47-42(34-31-28-25-17-14-11-8-5-2)35-32-29-26-18-15-12-9-6-3/h38-40,42,45H,4-37H2,1-3H3
InChIKeyFKQIGIXJLJVPCK-UHFFFAOYSA-N
MW659.14 g/mol
LogP14.50
Rot. Bonds37

About 2-(3-henicosan-11-yloxy-5-pentadecylphenoxy)ethanol

2-(3-henicosan-11-yloxy-5-pentadecylphenoxy)ethanol (PubChem CID 176949214) has the molecular formula C44H82O3 and a molecular weight of 659.14 g/mol. Its IUPAC name is 2-(3-henicosan-11-yloxy-5-pentadecylphenoxy)ethanol.

Molecular Properties

Compound Name2-(3-henicosan-11-yloxy-5-pentadecylphenoxy)ethanol
PubChem CID176949214
Molecular FormulaC44H82O3
Molecular Weight659.14 g/mol
Exact Mass658.63
IUPAC Name2-(3-henicosan-11-yloxy-5-pentadecylphenoxy)ethanol
SMILESCCCCCCCCCCCCCCCc1cc(OCCO)cc(OC(CCCCCCCCCC)CCCCCCCCCC)c1
InChIInChI=1S/C44H82O3/c1-4-7-10-13-16-19-20-21-22-23-24-27-30-33-41-38-43(46-37-36-45)40-44(39-41)47-42(34-31-28-25-17-14-11-8-5-2)35-32-29-26-18-15-12-9-6-3/h38-40,42,45H,4-37H2,1-3H3
InChIKeyFKQIGIXJLJVPCK-UHFFFAOYSA-N
XLogP14.50
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.14
LogP ≤ 514.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-henicosan-11-yloxy-5-pentadecylphenoxy)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3,5-di(octacosoxy)benzene
CID 91381222
1-butyl-3,5-diheptoxybenzene
CID 91325989
1-butyl-3,5-di(undecoxy)benzene
CID 173166651
6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol
CID 162478349
(3,5-dipentoxyphenyl)methanol
CID 121005447
(3-butoxy-5-butylphenyl)methanol
CID 118269486
[3-(hydroxymethyl)-5-tetradecoxyphenyl]methanol
CID 67507886
4-(3,5-dihexylphenoxy)butane-1-sulfonic acid
CID 101315413
3-ethoxy-5-octadecylphenol
CID 118876083
(3-docosoxy-5-methoxyphenyl)methanol
CID 155440608
2-[2-[2-(4-undecylphenoxy)ethoxy]ethoxy]ethanol
CID 139672885
2-[[3-[3-(2-ethylhexoxy)-5-pentadecylphenoxy]-2-methylpropyl]-methylamino]ethanol
CID 176949205

Frequently Asked Questions

What is the IUPAC name of 2-(3-henicosan-11-yloxy-5-pentadecylphenoxy)ethanol?
The IUPAC name of 2-(3-henicosan-11-yloxy-5-pentadecylphenoxy)ethanol (CID 176949214) is 2-(3-henicosan-11-yloxy-5-pentadecylphenoxy)ethanol.
What is the SMILES notation for 2-(3-henicosan-11-yloxy-5-pentadecylphenoxy)ethanol?
The canonical SMILES for 2-(3-henicosan-11-yloxy-5-pentadecylphenoxy)ethanol is CCCCCCCCCCCCCCCc1cc(OCCO)cc(OC(CCCCCCCCCC)CCCCCCCCCC)c1.
What is the InChIKey of 2-(3-henicosan-11-yloxy-5-pentadecylphenoxy)ethanol?
The InChIKey is FKQIGIXJLJVPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82O3/c1-4-7-10-13-16-19-20-21-22-23-24-27-30-33-41-38-43(46-37-36-45)40-44(39-41)47-42(34-31-28-25-17-14-11-8-5-2)35-32-29-26-18-15-12-9-6-3/h38-40,42,45H,4-37H2,1-3H3.
What are the key properties of 2-(3-henicosan-11-yloxy-5-pentadecylphenoxy)ethanol?
2-(3-henicosan-11-yloxy-5-pentadecylphenoxy)ethanol has a molecular weight of 659.14 g/mol, XLogP of 14.50, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-henicosan-11-yloxy-5-pentadecylphenoxy)ethanol is sourced from PubChem (CID 176949214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).