2-[2,3-di(nonyl)phenyl]oxirane

C26H44O — CID 175147820

IUPAC2-[2,3-di(nonyl)phenyl]oxirane
SMILESCCCCCCCCCc1cccc(C2CO2)c1CCCCCCCCC
InChIInChI=1S/C26H44O/c1-3-5-7-9-11-13-15-18-23-19-17-21-25(26-22-27-26)24(23)20-16-14-12-10-8-6-4-2/h17,19,21,26H,3-16,18,20,22H2,1-2H3
InChIKeySTBOVXOMGKWGHG-UHFFFAOYSA-N
MW372.64 g/mol
LogP8.34
Rot. Bonds17

About 2-[2,3-di(nonyl)phenyl]oxirane

2-[2,3-di(nonyl)phenyl]oxirane (PubChem CID 175147820) has the molecular formula C26H44O and a molecular weight of 372.64 g/mol. Its IUPAC name is 2-[2,3-di(nonyl)phenyl]oxirane.

Molecular Properties

Compound Name2-[2,3-di(nonyl)phenyl]oxirane
PubChem CID175147820
Molecular FormulaC26H44O
Molecular Weight372.64 g/mol
Exact Mass372.34
IUPAC Name2-[2,3-di(nonyl)phenyl]oxirane
SMILESCCCCCCCCCc1cccc(C2CO2)c1CCCCCCCCC
InChIInChI=1S/C26H44O/c1-3-5-7-9-11-13-15-18-23-19-17-21-25(26-22-27-26)24(23)20-16-14-12-10-8-6-4-2/h17,19,21,26H,3-16,18,20,22H2,1-2H3
InChIKeySTBOVXOMGKWGHG-UHFFFAOYSA-N
XLogP8.34
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
dicesium;2-(2-nonylphenyl)oxirane;sulfate
CID 173298779
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
1,2-dihexyl-3-methylbenzene
CID 15920121
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
1,3-dioctyl-2-propylbenzene
CID 90707443
2-propyl-1,3-di(tricosyl)benzene
CID 90723374

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-di(nonyl)phenyl]oxirane?
The IUPAC name of 2-[2,3-di(nonyl)phenyl]oxirane (CID 175147820) is 2-[2,3-di(nonyl)phenyl]oxirane.
What is the SMILES notation for 2-[2,3-di(nonyl)phenyl]oxirane?
The canonical SMILES for 2-[2,3-di(nonyl)phenyl]oxirane is CCCCCCCCCc1cccc(C2CO2)c1CCCCCCCCC.
What is the InChIKey of 2-[2,3-di(nonyl)phenyl]oxirane?
The InChIKey is STBOVXOMGKWGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O/c1-3-5-7-9-11-13-15-18-23-19-17-21-25(26-22-27-26)24(23)20-16-14-12-10-8-6-4-2/h17,19,21,26H,3-16,18,20,22H2,1-2H3.
What are the key properties of 2-[2,3-di(nonyl)phenyl]oxirane?
2-[2,3-di(nonyl)phenyl]oxirane has a molecular weight of 372.64 g/mol, XLogP of 8.34, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-di(nonyl)phenyl]oxirane is sourced from PubChem (CID 175147820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).