1-[4-(ethoxymethyl)phenyl]-2-(oxiran-2-yl)ethanol

C13H18O3 — CID 87930399

IUPAC1-[4-(ethoxymethyl)phenyl]-2-(oxiran-2-yl)ethanol
SMILESCCOCc1ccc(C(O)CC2CO2)cc1
InChIInChI=1S/C13H18O3/c1-2-15-8-10-3-5-11(6-4-10)13(14)7-12-9-16-12/h3-6,12-14H,2,7-9H2,1H3
InChIKeyNKPOGZJZJXVFBA-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.05
Rot. Bonds6

About 1-[4-(ethoxymethyl)phenyl]-2-(oxiran-2-yl)ethanol

1-[4-(ethoxymethyl)phenyl]-2-(oxiran-2-yl)ethanol (PubChem CID 87930399) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-[4-(ethoxymethyl)phenyl]-2-(oxiran-2-yl)ethanol.

Molecular Properties

Compound Name1-[4-(ethoxymethyl)phenyl]-2-(oxiran-2-yl)ethanol
PubChem CID87930399
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-[4-(ethoxymethyl)phenyl]-2-(oxiran-2-yl)ethanol
SMILESCCOCc1ccc(C(O)CC2CO2)cc1
InChIInChI=1S/C13H18O3/c1-2-15-8-10-3-5-11(6-4-10)13(14)7-12-9-16-12/h3-6,12-14H,2,7-9H2,1H3
InChIKeyNKPOGZJZJXVFBA-UHFFFAOYSA-N
XLogP2.05
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethoxymethyl)phenyl]-2-(oxiran-2-yl)ethanol?
The IUPAC name of 1-[4-(ethoxymethyl)phenyl]-2-(oxiran-2-yl)ethanol (CID 87930399) is 1-[4-(ethoxymethyl)phenyl]-2-(oxiran-2-yl)ethanol.
What is the SMILES notation for 1-[4-(ethoxymethyl)phenyl]-2-(oxiran-2-yl)ethanol?
The canonical SMILES for 1-[4-(ethoxymethyl)phenyl]-2-(oxiran-2-yl)ethanol is CCOCc1ccc(C(O)CC2CO2)cc1.
What is the InChIKey of 1-[4-(ethoxymethyl)phenyl]-2-(oxiran-2-yl)ethanol?
The InChIKey is NKPOGZJZJXVFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-15-8-10-3-5-11(6-4-10)13(14)7-12-9-16-12/h3-6,12-14H,2,7-9H2,1H3.
What are the key properties of 1-[4-(ethoxymethyl)phenyl]-2-(oxiran-2-yl)ethanol?
1-[4-(ethoxymethyl)phenyl]-2-(oxiran-2-yl)ethanol has a molecular weight of 222.28 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethoxymethyl)phenyl]-2-(oxiran-2-yl)ethanol is sourced from PubChem (CID 87930399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).