2-[[4-(2-methylbut-1-enyl)phenoxy]methyl]oxirane

C14H18O2 — CID 88883042

IUPAC2-[[4-(2-methylbut-1-enyl)phenoxy]methyl]oxirane
SMILESCCC(C)=Cc1ccc(OCC2CO2)cc1
InChIInChI=1S/C14H18O2/c1-3-11(2)8-12-4-6-13(7-5-12)15-9-14-10-16-14/h4-8,14H,3,9-10H2,1-2H3
InChIKeyCMAWIBBCBOHKOL-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.28
Rot. Bonds5

About 2-[[4-(2-methylbut-1-enyl)phenoxy]methyl]oxirane

2-[[4-(2-methylbut-1-enyl)phenoxy]methyl]oxirane (PubChem CID 88883042) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[[4-(2-methylbut-1-enyl)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-(2-methylbut-1-enyl)phenoxy]methyl]oxirane
PubChem CID88883042
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name2-[[4-(2-methylbut-1-enyl)phenoxy]methyl]oxirane
SMILESCCC(C)=Cc1ccc(OCC2CO2)cc1
InChIInChI=1S/C14H18O2/c1-3-11(2)8-12-4-6-13(7-5-12)15-9-14-10-16-14/h4-8,14H,3,9-10H2,1-2H3
InChIKeyCMAWIBBCBOHKOL-UHFFFAOYSA-N
XLogP3.28
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.28
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

(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730
(2R)-2-[[4-[(E)-2-phenylethenyl]phenoxy]methyl]oxirane
CID 129392534
[4-(oxiran-2-ylmethoxy)phenyl] acetate
CID 57173964
ethane;2-[(4-ethylphenoxy)methyl]oxirane
CID 156746927
butane;2-[(4-methylphenoxy)methyl]oxirane
CID 91527054
methane;4-(oxiran-2-ylmethoxy)phenol
CID 159818409
[4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate
CID 174782278
ethoxyethane;2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 88710834
N-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]acetamide
CID 737230
(2S)-2-[[4-(2-ethoxyethoxy)phenoxy]methyl]oxirane
CID 11075490
2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenoxy]methyl]oxirane
CID 123506072

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylbut-1-enyl)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-(2-methylbut-1-enyl)phenoxy]methyl]oxirane (CID 88883042) is 2-[[4-(2-methylbut-1-enyl)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-(2-methylbut-1-enyl)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-(2-methylbut-1-enyl)phenoxy]methyl]oxirane is CCC(C)=Cc1ccc(OCC2CO2)cc1.
What is the InChIKey of 2-[[4-(2-methylbut-1-enyl)phenoxy]methyl]oxirane?
The InChIKey is CMAWIBBCBOHKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-11(2)8-12-4-6-13(7-5-12)15-9-14-10-16-14/h4-8,14H,3,9-10H2,1-2H3.
What are the key properties of 2-[[4-(2-methylbut-1-enyl)phenoxy]methyl]oxirane?
2-[[4-(2-methylbut-1-enyl)phenoxy]methyl]oxirane has a molecular weight of 218.30 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylbut-1-enyl)phenoxy]methyl]oxirane is sourced from PubChem (CID 88883042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).