2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane

C21H32O4 — CID 150990294

IUPAC2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
SMILESCCCCCCCCCc1cc(OCC2CO2)ccc1OCC1CO1
InChIInChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-9-17-12-18(22-13-19-14-23-19)10-11-21(17)25-16-20-15-24-20/h10-12,19-20H,2-9,13-16H2,1H3
InChIKeyLRYUSWLIGCYKCF-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.53
Rot. Bonds14

About 2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane

2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane (PubChem CID 150990294) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
PubChem CID150990294
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
SMILESCCCCCCCCCc1cc(OCC2CO2)ccc1OCC1CO1
InChIInChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-9-17-12-18(22-13-19-14-23-19)10-11-21(17)25-16-20-15-24-20/h10-12,19-20H,2-9,13-16H2,1H3
InChIKeyLRYUSWLIGCYKCF-UHFFFAOYSA-N
XLogP4.53
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[[2-dodecyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 141160352
2-[[4-[4-[4-(oxiran-2-ylmethoxy)-3-pentylphenyl]cyclohexyl]phenoxy]methyl]oxirane
CID 87427360
2-[(4-decylphenoxy)methyl]oxirane
CID 57169854
2-[[2-hexyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane
CID 87427696
2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane
CID 101313228
2-[[2-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
CID 101313131
2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]-2-propylphenoxy]methyl]oxirane
CID 87427230
2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane
CID 156762639
1-ethoxy-2-nonylbenzene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 88512513
2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
CID 101313163
2-[[3-[(E)-heptadec-6-enyl]phenoxy]methyl]oxirane
CID 101313142
2-[[3-[(E)-dodec-6-enyl]phenoxy]methyl]oxirane
CID 101312749

Frequently Asked Questions

What is the IUPAC name of 2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane (CID 150990294) is 2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane is CCCCCCCCCc1cc(OCC2CO2)ccc1OCC1CO1.
What is the InChIKey of 2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The InChIKey is LRYUSWLIGCYKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-9-17-12-18(22-13-19-14-23-19)10-11-21(17)25-16-20-15-24-20/h10-12,19-20H,2-9,13-16H2,1H3.
What are the key properties of 2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane has a molecular weight of 348.48 g/mol, XLogP of 4.53, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane is sourced from PubChem (CID 150990294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).