2-[2-(4-methylphenoxy)butoxymethyl]oxirane

C14H20O3 — CID 158537750

IUPAC2-[2-(4-methylphenoxy)butoxymethyl]oxirane
SMILESCCC(COCC1CO1)Oc1ccc(C)cc1
InChIInChI=1S/C14H20O3/c1-3-12(8-15-9-14-10-16-14)17-13-6-4-11(2)5-7-13/h4-7,12,14H,3,8-10H2,1-2H3
InChIKeyPZOLTXADUJCAOG-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.57
Rot. Bonds7

About 2-[2-(4-methylphenoxy)butoxymethyl]oxirane

2-[2-(4-methylphenoxy)butoxymethyl]oxirane (PubChem CID 158537750) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[2-(4-methylphenoxy)butoxymethyl]oxirane.

Molecular Properties

Compound Name2-[2-(4-methylphenoxy)butoxymethyl]oxirane
PubChem CID158537750
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-[2-(4-methylphenoxy)butoxymethyl]oxirane
SMILESCCC(COCC1CO1)Oc1ccc(C)cc1
InChIInChI=1S/C14H20O3/c1-3-12(8-15-9-14-10-16-14)17-13-6-4-11(2)5-7-13/h4-7,12,14H,3,8-10H2,1-2H3
InChIKeyPZOLTXADUJCAOG-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730
butane;2-[(4-methylphenoxy)methyl]oxirane
CID 91527054
ethane-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane;1,4-xylene
CID 126511442
5-methyl-2-[4-(oxiran-2-ylmethoxy)phenyl]pyridine
CID 59790923
1-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-3-(4-methylanilino)propan-2-ol
CID 171439816
(2S)-2-[[(1R)-1-(4-methylphenyl)ethoxy]methyl]oxirane
CID 97180239
(2S)-2-[[1-[[(2S)-oxiran-2-yl]methoxy]-3-[[(2R)-oxiran-2-yl]methoxy]propan-2-yl]oxymethyl]oxirane
CID 76966856
(2S)-2-[[1-(oxiran-2-ylmethoxy)-3-[[(2R)-oxiran-2-yl]methoxy]propan-2-yl]oxymethyl]oxirane
CID 155237775
2-[1-(4-propan-2-ylphenoxy)butan-2-yloxymethyl]oxirane
CID 156746922
1-(oxiran-2-ylmethoxy)butan-2-yl prop-2-enoate
CID 138707568
(2R)-2-[[(2R)-2-ethylhexoxy]methyl]oxirane
CID 36688279
2-[1-[4-[2-(oxiran-2-ylmethoxy)butyl]phenyl]butan-2-yloxymethyl]oxirane
CID 174820293

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenoxy)butoxymethyl]oxirane?
The IUPAC name of 2-[2-(4-methylphenoxy)butoxymethyl]oxirane (CID 158537750) is 2-[2-(4-methylphenoxy)butoxymethyl]oxirane.
What is the SMILES notation for 2-[2-(4-methylphenoxy)butoxymethyl]oxirane?
The canonical SMILES for 2-[2-(4-methylphenoxy)butoxymethyl]oxirane is CCC(COCC1CO1)Oc1ccc(C)cc1.
What is the InChIKey of 2-[2-(4-methylphenoxy)butoxymethyl]oxirane?
The InChIKey is PZOLTXADUJCAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-12(8-15-9-14-10-16-14)17-13-6-4-11(2)5-7-13/h4-7,12,14H,3,8-10H2,1-2H3.
What are the key properties of 2-[2-(4-methylphenoxy)butoxymethyl]oxirane?
2-[2-(4-methylphenoxy)butoxymethyl]oxirane has a molecular weight of 236.31 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenoxy)butoxymethyl]oxirane is sourced from PubChem (CID 158537750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).