2-[(4-butoxyphenoxy)methyl]-2-methyloxirane

C14H20O3 — CID 88976986

IUPAC2-[(4-butoxyphenoxy)methyl]-2-methyloxirane
SMILESCCCCOc1ccc(OCC2(C)CO2)cc1
InChIInChI=1S/C14H20O3/c1-3-4-9-15-12-5-7-13(8-6-12)16-10-14(2)11-17-14/h5-8H,3-4,9-11H2,1-2H3
InChIKeyTWXVXBTUTGBUKZ-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.03
Rot. Bonds7

About 2-[(4-butoxyphenoxy)methyl]-2-methyloxirane

2-[(4-butoxyphenoxy)methyl]-2-methyloxirane (PubChem CID 88976986) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[(4-butoxyphenoxy)methyl]-2-methyloxirane.

Molecular Properties

Compound Name2-[(4-butoxyphenoxy)methyl]-2-methyloxirane
PubChem CID88976986
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-[(4-butoxyphenoxy)methyl]-2-methyloxirane
SMILESCCCCOc1ccc(OCC2(C)CO2)cc1
InChIInChI=1S/C14H20O3/c1-3-4-9-15-12-5-7-13(8-6-12)16-10-14(2)11-17-14/h5-8H,3-4,9-11H2,1-2H3
InChIKeyTWXVXBTUTGBUKZ-UHFFFAOYSA-N
XLogP3.03
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-2-[[4-[(E)-tridec-5-enyl]phenoxy]methyl]oxirane
CID 101312863
2-methyl-2-[[4-[(E)-tridec-4-enyl]phenoxy]methyl]oxirane
CID 101312862
2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312794
2-[[4-[(E)-hexadec-4-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313109
[4-[(2-methyloxiran-2-yl)methoxy]phenyl]methanol
CID 66334764
2-methyl-2-[(4-methylsulfonylphenoxy)methyl]oxirane
CID 66336733
2-methyl-2-[[3-[(2-methyloxiran-2-yl)methoxy]phenoxy]methyl]oxirane
CID 20706940
4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile
CID 58309053
2-methyl-2-[(2-undecylphenoxy)methyl]oxirane
CID 101312376
1,4-dipentoxybenzene
CID 18314717
2-[(6-bromonaphthalen-2-yl)oxymethyl]-2-methyloxirane
CID 66334604
2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane
CID 101312947

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxyphenoxy)methyl]-2-methyloxirane?
The IUPAC name of 2-[(4-butoxyphenoxy)methyl]-2-methyloxirane (CID 88976986) is 2-[(4-butoxyphenoxy)methyl]-2-methyloxirane.
What is the SMILES notation for 2-[(4-butoxyphenoxy)methyl]-2-methyloxirane?
The canonical SMILES for 2-[(4-butoxyphenoxy)methyl]-2-methyloxirane is CCCCOc1ccc(OCC2(C)CO2)cc1.
What is the InChIKey of 2-[(4-butoxyphenoxy)methyl]-2-methyloxirane?
The InChIKey is TWXVXBTUTGBUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-4-9-15-12-5-7-13(8-6-12)16-10-14(2)11-17-14/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of 2-[(4-butoxyphenoxy)methyl]-2-methyloxirane?
2-[(4-butoxyphenoxy)methyl]-2-methyloxirane has a molecular weight of 236.31 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxyphenoxy)methyl]-2-methyloxirane is sourced from PubChem (CID 88976986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).