1-(2-icosoxyethoxy)-4-nonylbenzene

C37H68O2 — CID 175309903

IUPAC1-(2-icosoxyethoxy)-4-nonylbenzene
SMILESCCCCCCCCCCCCCCCCCCCCOCCOc1ccc(CCCCCCCCC)cc1
InChIInChI=1S/C37H68O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-33-38-34-35-39-37-31-29-36(30-32-37)28-26-24-22-10-8-6-4-2/h29-32H,3-28,33-35H2,1-2H3
InChIKeyOFOFXRYRVQMUPV-UHFFFAOYSA-N
MW544.95 g/mol
LogP12.42
Rot. Bonds31

About 1-(2-icosoxyethoxy)-4-nonylbenzene

1-(2-icosoxyethoxy)-4-nonylbenzene (PubChem CID 175309903) has the molecular formula C37H68O2 and a molecular weight of 544.95 g/mol. Its IUPAC name is 1-(2-icosoxyethoxy)-4-nonylbenzene.

Molecular Properties

Compound Name1-(2-icosoxyethoxy)-4-nonylbenzene
PubChem CID175309903
Molecular FormulaC37H68O2
Molecular Weight544.95 g/mol
Exact Mass544.52
IUPAC Name1-(2-icosoxyethoxy)-4-nonylbenzene
SMILESCCCCCCCCCCCCCCCCCCCCOCCOc1ccc(CCCCCCCCC)cc1
InChIInChI=1S/C37H68O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-33-38-34-35-39-37-31-29-36(30-32-37)28-26-24-22-10-8-6-4-2/h29-32H,3-28,33-35H2,1-2H3
InChIKeyOFOFXRYRVQMUPV-UHFFFAOYSA-N
XLogP12.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.95
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-4-(2-propoxyethoxy)benzene
CID 91210467
1-hexoxy-4-pentylbenzene
CID 54277450
2-[2-[2-(4-undecylphenoxy)ethoxy]ethoxy]ethanol
CID 139672885
potassium;hydride;3-[2-(4-nonylphenoxy)ethoxy]propane-1-thiol
CID 175472561
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
CID 161490776
1-butyl-4-(2-propoxyethoxy)benzene
CID 118150005
6-[3-(4-hexoxyphenyl)propoxy]hexan-1-amine
CID 158087179
[4-(2-hexoxyethoxy)phenyl]methanamine
CID 43254396
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 132605048
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 102201991
1-methoxy-4-(5-pentoxypentyl)benzene
CID 54554044
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527

Frequently Asked Questions

What is the IUPAC name of 1-(2-icosoxyethoxy)-4-nonylbenzene?
The IUPAC name of 1-(2-icosoxyethoxy)-4-nonylbenzene (CID 175309903) is 1-(2-icosoxyethoxy)-4-nonylbenzene.
What is the SMILES notation for 1-(2-icosoxyethoxy)-4-nonylbenzene?
The canonical SMILES for 1-(2-icosoxyethoxy)-4-nonylbenzene is CCCCCCCCCCCCCCCCCCCCOCCOc1ccc(CCCCCCCCC)cc1.
What is the InChIKey of 1-(2-icosoxyethoxy)-4-nonylbenzene?
The InChIKey is OFOFXRYRVQMUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-33-38-34-35-39-37-31-29-36(30-32-37)28-26-24-22-10-8-6-4-2/h29-32H,3-28,33-35H2,1-2H3.
What are the key properties of 1-(2-icosoxyethoxy)-4-nonylbenzene?
1-(2-icosoxyethoxy)-4-nonylbenzene has a molecular weight of 544.95 g/mol, XLogP of 12.42, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-icosoxyethoxy)-4-nonylbenzene is sourced from PubChem (CID 175309903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).