2-[(3-tert-butylphenoxy)methyl]oxirane

C13H18O2 — CID 22640892

IUPAC2-[(3-tert-butylphenoxy)methyl]oxirane
SMILESCC(C)(C)c1cccc(OCC2CO2)c1
InChIInChI=1S/C13H18O2/c1-13(2,3)10-5-4-6-11(7-10)14-8-12-9-15-12/h4-7,12H,8-9H2,1-3H3
InChIKeyBIDCSWWLNMDWEZ-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.76
Rot. Bonds3

About 2-[(3-tert-butylphenoxy)methyl]oxirane

2-[(3-tert-butylphenoxy)methyl]oxirane (PubChem CID 22640892) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-[(3-tert-butylphenoxy)methyl]oxirane.

Molecular Properties

Compound Name2-[(3-tert-butylphenoxy)methyl]oxirane
PubChem CID22640892
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name2-[(3-tert-butylphenoxy)methyl]oxirane
SMILESCC(C)(C)c1cccc(OCC2CO2)c1
InChIInChI=1S/C13H18O2/c1-13(2,3)10-5-4-6-11(7-10)14-8-12-9-15-12/h4-7,12H,8-9H2,1-3H3
InChIKeyBIDCSWWLNMDWEZ-UHFFFAOYSA-N
XLogP2.76
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.76
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

1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane)
CID 160560023
3-[2-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol
CID 162758464
2-[(3-tert-butylphenoxy)methyl]oxolane
CID 59734486
2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 155228870
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
2-[[3-[(E)-2-[3-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane
CID 155004813
2-[[3-[3-[3-(2-methoxyethoxy)phenoxy]phenoxy]phenoxy]methyl]oxirane
CID 166849905
2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane
CID 59217386
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[(3-benzhydrylphenoxy)methyl]oxirane
CID 123717672
2-[[3-[[4-[[3-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane;bis(2-[[3-[[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane);2-[[4-[[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane
CID 158459779

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butylphenoxy)methyl]oxirane?
The IUPAC name of 2-[(3-tert-butylphenoxy)methyl]oxirane (CID 22640892) is 2-[(3-tert-butylphenoxy)methyl]oxirane.
What is the SMILES notation for 2-[(3-tert-butylphenoxy)methyl]oxirane?
The canonical SMILES for 2-[(3-tert-butylphenoxy)methyl]oxirane is CC(C)(C)c1cccc(OCC2CO2)c1.
What is the InChIKey of 2-[(3-tert-butylphenoxy)methyl]oxirane?
The InChIKey is BIDCSWWLNMDWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-13(2,3)10-5-4-6-11(7-10)14-8-12-9-15-12/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 2-[(3-tert-butylphenoxy)methyl]oxirane?
2-[(3-tert-butylphenoxy)methyl]oxirane has a molecular weight of 206.29 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butylphenoxy)methyl]oxirane is sourced from PubChem (CID 22640892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).