4-[4-(oxiran-2-yl)butoxy]benzaldehyde

C13H16O3 — CID 147953263

IUPAC4-[4-(oxiran-2-yl)butoxy]benzaldehyde
SMILESO=Cc1ccc(OCCCCC2CO2)cc1
InChIInChI=1S/C13H16O3/c14-9-11-4-6-12(7-5-11)15-8-2-1-3-13-10-16-13/h4-7,9,13H,1-3,8,10H2
InChIKeyIOAOMMPJYLFKGM-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.45
Rot. Bonds7

About 4-[4-(oxiran-2-yl)butoxy]benzaldehyde

4-[4-(oxiran-2-yl)butoxy]benzaldehyde (PubChem CID 147953263) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-[4-(oxiran-2-yl)butoxy]benzaldehyde.

Molecular Properties

Compound Name4-[4-(oxiran-2-yl)butoxy]benzaldehyde
PubChem CID147953263
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-[4-(oxiran-2-yl)butoxy]benzaldehyde
SMILESO=Cc1ccc(OCCCCC2CO2)cc1
InChIInChI=1S/C13H16O3/c14-9-11-4-6-12(7-5-11)15-8-2-1-3-13-10-16-13/h4-7,9,13H,1-3,8,10H2
InChIKeyIOAOMMPJYLFKGM-UHFFFAOYSA-N
XLogP2.45
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane
CID 87427426
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenol
CID 174516369
4-[2-(oxiran-2-ylmethoxy)ethoxy]benzaldehyde;propan-2-ol
CID 18939129
2-(3-phenoxypropyl)oxirane
CID 23468414
2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane
CID 54047202
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 101068364
6-(4-formylphenoxy)hexyl formate
CID 144750186
4-(6-hydroxyhexoxy)benzaldehyde
CID 15051082
4-(16-hydroxyhexadecoxy)benzaldehyde
CID 22987553
4-[4-(4-formylphenoxy)butyl]benzaldehyde
CID 87112127

Frequently Asked Questions

What is the IUPAC name of 4-[4-(oxiran-2-yl)butoxy]benzaldehyde?
The IUPAC name of 4-[4-(oxiran-2-yl)butoxy]benzaldehyde (CID 147953263) is 4-[4-(oxiran-2-yl)butoxy]benzaldehyde.
What is the SMILES notation for 4-[4-(oxiran-2-yl)butoxy]benzaldehyde?
The canonical SMILES for 4-[4-(oxiran-2-yl)butoxy]benzaldehyde is O=Cc1ccc(OCCCCC2CO2)cc1.
What is the InChIKey of 4-[4-(oxiran-2-yl)butoxy]benzaldehyde?
The InChIKey is IOAOMMPJYLFKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c14-9-11-4-6-12(7-5-11)15-8-2-1-3-13-10-16-13/h4-7,9,13H,1-3,8,10H2.
What are the key properties of 4-[4-(oxiran-2-yl)butoxy]benzaldehyde?
4-[4-(oxiran-2-yl)butoxy]benzaldehyde has a molecular weight of 220.27 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxiran-2-yl)butoxy]benzaldehyde is sourced from PubChem (CID 147953263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).