3,4-bis(oxiran-2-ylmethoxy)benzaldehyde

C13H14O5 — CID 175734853

IUPAC3,4-bis(oxiran-2-ylmethoxy)benzaldehyde
SMILESO=Cc1ccc(OCC2CO2)c(OCC2CO2)c1
InChIInChI=1S/C13H14O5/c14-4-9-1-2-12(17-7-10-5-15-10)13(3-9)18-8-11-6-16-11/h1-4,10-11H,5-8H2
InChIKeyAWOSMUUASXDQFT-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.05
Rot. Bonds7

About 3,4-bis(oxiran-2-ylmethoxy)benzaldehyde

3,4-bis(oxiran-2-ylmethoxy)benzaldehyde (PubChem CID 175734853) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3,4-bis(oxiran-2-ylmethoxy)benzaldehyde.

Molecular Properties

Compound Name3,4-bis(oxiran-2-ylmethoxy)benzaldehyde
PubChem CID175734853
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name3,4-bis(oxiran-2-ylmethoxy)benzaldehyde
SMILESO=Cc1ccc(OCC2CO2)c(OCC2CO2)c1
InChIInChI=1S/C13H14O5/c14-4-9-1-2-12(17-7-10-5-15-10)13(3-9)18-8-11-6-16-11/h1-4,10-11H,5-8H2
InChIKeyAWOSMUUASXDQFT-UHFFFAOYSA-N
XLogP1.05
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,4-bis(oxiran-2-ylmethoxy)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzaldehyde
CID 10703784
[2-[[(2R)-oxiran-2-yl]methoxy]phenyl] formate
CID 165349007
3-fluoro-4-(oxolan-2-ylmethoxy)benzaldehyde
CID 43826140
4-chloro-2-(oxiran-2-ylmethoxy)benzaldehyde
CID 175222073
4-(oxiran-2-ylmethoxy)naphthalene-1-carbaldehyde
CID 22999320
3,4-bis(methoxymethoxy)benzaldehyde
CID 11746314
3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde
CID 103134506
4-(cyclopropylmethoxy)-3-(difluoromethoxy)benzaldehyde
CID 19705426
5-(4-fluorophenoxy)-2-[[(2R)-oxiran-2-yl]methoxy]benzaldehyde
CID 10108143
3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde
CID 19705417
2-methyl-3-(oxiran-2-ylmethoxy)benzaldehyde
CID 91239700
3-fluoro-4-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]benzaldehyde
CID 107689602

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(oxiran-2-ylmethoxy)benzaldehyde?
The IUPAC name of 3,4-bis(oxiran-2-ylmethoxy)benzaldehyde (CID 175734853) is 3,4-bis(oxiran-2-ylmethoxy)benzaldehyde.
What is the SMILES notation for 3,4-bis(oxiran-2-ylmethoxy)benzaldehyde?
The canonical SMILES for 3,4-bis(oxiran-2-ylmethoxy)benzaldehyde is O=Cc1ccc(OCC2CO2)c(OCC2CO2)c1.
What is the InChIKey of 3,4-bis(oxiran-2-ylmethoxy)benzaldehyde?
The InChIKey is AWOSMUUASXDQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c14-4-9-1-2-12(17-7-10-5-15-10)13(3-9)18-8-11-6-16-11/h1-4,10-11H,5-8H2.
What are the key properties of 3,4-bis(oxiran-2-ylmethoxy)benzaldehyde?
3,4-bis(oxiran-2-ylmethoxy)benzaldehyde has a molecular weight of 250.25 g/mol, XLogP of 1.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(oxiran-2-ylmethoxy)benzaldehyde is sourced from PubChem (CID 175734853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).