2-[[2,4-dibutyl-6-(3,5-dibutylphenyl)phenoxy]methyl]oxirane

C31H46O2 — CID 22935305

IUPAC2-[[2,4-dibutyl-6-(3,5-dibutylphenyl)phenoxy]methyl]oxirane
SMILESCCCCc1cc(CCCC)cc(-c2cc(CCCC)cc(CCCC)c2OCC2CO2)c1
InChIInChI=1S/C31H46O2/c1-5-9-13-24-17-25(14-10-6-2)20-28(19-24)30-21-26(15-11-7-3)18-27(16-12-8-4)31(30)33-23-29-22-32-29/h17-21,29H,5-16,22-23H2,1-4H3
InChIKeyBWMUPWKYVPLTIK-UHFFFAOYSA-N
MW450.71 g/mol
LogP8.50
Rot. Bonds16

About 2-[[2,4-dibutyl-6-(3,5-dibutylphenyl)phenoxy]methyl]oxirane

2-[[2,4-dibutyl-6-(3,5-dibutylphenyl)phenoxy]methyl]oxirane (PubChem CID 22935305) has the molecular formula C31H46O2 and a molecular weight of 450.71 g/mol. Its IUPAC name is 2-[[2,4-dibutyl-6-(3,5-dibutylphenyl)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2,4-dibutyl-6-(3,5-dibutylphenyl)phenoxy]methyl]oxirane
PubChem CID22935305
Molecular FormulaC31H46O2
Molecular Weight450.71 g/mol
Exact Mass450.35
IUPAC Name2-[[2,4-dibutyl-6-(3,5-dibutylphenyl)phenoxy]methyl]oxirane
SMILESCCCCc1cc(CCCC)cc(-c2cc(CCCC)cc(CCCC)c2OCC2CO2)c1
InChIInChI=1S/C31H46O2/c1-5-9-13-24-17-25(14-10-6-2)20-28(19-24)30-21-26(15-11-7-3)18-27(16-12-8-4)31(30)33-23-29-22-32-29/h17-21,29H,5-16,22-23H2,1-4H3
InChIKeyBWMUPWKYVPLTIK-UHFFFAOYSA-N
XLogP8.50
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane
CID 87442207
2-[(4-decylphenoxy)methyl]oxirane
CID 57169854
2-[(2,3-dibutylphenoxy)methyl]oxirane
CID 154323434
2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane
CID 156762639
2-[[6,11-bis(oxiran-2-ylmethoxy)-3,7,10-tripentoxytriphenylen-2-yl]oxymethyl]oxirane
CID 101443602
2-[[2-heptyl-6-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane
CID 87427337
2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 150990294
2-[[2-dodecyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 141160352
(2R)-2-[(2,6-dimethylphenoxy)methyl]oxirane
CID 7127515
2-[2-(4-butyl-2-methoxyphenyl)ethyl]oxirane
CID 89049664
2-[3-[3-[[3,5-bis[3-(oxiran-2-ylmethoxy)propyl]phenyl]methyl]-5-[3-(oxiran-2-ylmethoxy)propyl]phenyl]propoxymethyl]oxirane
CID 175238935
2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane
CID 87443194

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dibutyl-6-(3,5-dibutylphenyl)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2,4-dibutyl-6-(3,5-dibutylphenyl)phenoxy]methyl]oxirane (CID 22935305) is 2-[[2,4-dibutyl-6-(3,5-dibutylphenyl)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2,4-dibutyl-6-(3,5-dibutylphenyl)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2,4-dibutyl-6-(3,5-dibutylphenyl)phenoxy]methyl]oxirane is CCCCc1cc(CCCC)cc(-c2cc(CCCC)cc(CCCC)c2OCC2CO2)c1.
What is the InChIKey of 2-[[2,4-dibutyl-6-(3,5-dibutylphenyl)phenoxy]methyl]oxirane?
The InChIKey is BWMUPWKYVPLTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O2/c1-5-9-13-24-17-25(14-10-6-2)20-28(19-24)30-21-26(15-11-7-3)18-27(16-12-8-4)31(30)33-23-29-22-32-29/h17-21,29H,5-16,22-23H2,1-4H3.
What are the key properties of 2-[[2,4-dibutyl-6-(3,5-dibutylphenyl)phenoxy]methyl]oxirane?
2-[[2,4-dibutyl-6-(3,5-dibutylphenyl)phenoxy]methyl]oxirane has a molecular weight of 450.71 g/mol, XLogP of 8.50, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dibutyl-6-(3,5-dibutylphenyl)phenoxy]methyl]oxirane is sourced from PubChem (CID 22935305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).