4-[2-(oxiran-2-ylmethoxy)ethoxy]benzaldehyde;propan-2-ol

C15H22O5 — CID 18939129

IUPAC4-[2-(oxiran-2-ylmethoxy)ethoxy]benzaldehyde;propan-2-ol
SMILESCC(C)O.O=Cc1ccc(OCCOCC2CO2)cc1
InChIInChI=1S/C12H14O4.C3H8O/c13-7-10-1-3-11(4-2-10)15-6-5-14-8-12-9-16-12;1-3(2)4/h1-4,7,12H,5-6,8-9H2;3-4H,1-2H3
InChIKeyNRUFPCCEAFAYHE-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.68
Rot. Bonds7

About 4-[2-(oxiran-2-ylmethoxy)ethoxy]benzaldehyde;propan-2-ol

4-[2-(oxiran-2-ylmethoxy)ethoxy]benzaldehyde;propan-2-ol (PubChem CID 18939129) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[2-(oxiran-2-ylmethoxy)ethoxy]benzaldehyde;propan-2-ol.

Molecular Properties

Compound Name4-[2-(oxiran-2-ylmethoxy)ethoxy]benzaldehyde;propan-2-ol
PubChem CID18939129
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name4-[2-(oxiran-2-ylmethoxy)ethoxy]benzaldehyde;propan-2-ol
SMILESCC(C)O.O=Cc1ccc(OCCOCC2CO2)cc1
InChIInChI=1S/C12H14O4.C3H8O/c13-7-10-1-3-11(4-2-10)15-6-5-14-8-12-9-16-12;1-3(2)4/h1-4,7,12H,5-6,8-9H2;3-4H,1-2H3
InChIKeyNRUFPCCEAFAYHE-UHFFFAOYSA-N
XLogP1.68
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxiran-2-ylmethoxy)ethoxy]benzaldehyde;propan-2-ol?
The IUPAC name of 4-[2-(oxiran-2-ylmethoxy)ethoxy]benzaldehyde;propan-2-ol (CID 18939129) is 4-[2-(oxiran-2-ylmethoxy)ethoxy]benzaldehyde;propan-2-ol.
What is the SMILES notation for 4-[2-(oxiran-2-ylmethoxy)ethoxy]benzaldehyde;propan-2-ol?
The canonical SMILES for 4-[2-(oxiran-2-ylmethoxy)ethoxy]benzaldehyde;propan-2-ol is CC(C)O.O=Cc1ccc(OCCOCC2CO2)cc1.
What is the InChIKey of 4-[2-(oxiran-2-ylmethoxy)ethoxy]benzaldehyde;propan-2-ol?
The InChIKey is NRUFPCCEAFAYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C3H8O/c13-7-10-1-3-11(4-2-10)15-6-5-14-8-12-9-16-12;1-3(2)4/h1-4,7,12H,5-6,8-9H2;3-4H,1-2H3.
What are the key properties of 4-[2-(oxiran-2-ylmethoxy)ethoxy]benzaldehyde;propan-2-ol?
4-[2-(oxiran-2-ylmethoxy)ethoxy]benzaldehyde;propan-2-ol has a molecular weight of 282.34 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxiran-2-ylmethoxy)ethoxy]benzaldehyde;propan-2-ol is sourced from PubChem (CID 18939129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).