2-(3-phenylmethoxypropoxy)acetaldehyde

C12H16O3 — CID 135080827

IUPAC2-(3-phenylmethoxypropoxy)acetaldehyde
SMILESO=CCOCCCOCc1ccccc1
InChIInChI=1S/C12H16O3/c13-7-10-14-8-4-9-15-11-12-5-2-1-3-6-12/h1-3,5-7H,4,8-11H2
InChIKeyZCPOAOFPIRYNMP-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.81
Rot. Bonds8

About 2-(3-phenylmethoxypropoxy)acetaldehyde

2-(3-phenylmethoxypropoxy)acetaldehyde (PubChem CID 135080827) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(3-phenylmethoxypropoxy)acetaldehyde.

Molecular Properties

Compound Name2-(3-phenylmethoxypropoxy)acetaldehyde
PubChem CID135080827
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-(3-phenylmethoxypropoxy)acetaldehyde
SMILESO=CCOCCCOCc1ccccc1
InChIInChI=1S/C12H16O3/c13-7-10-14-8-4-9-15-11-12-5-2-1-3-6-12/h1-3,5-7H,4,8-11H2
InChIKeyZCPOAOFPIRYNMP-UHFFFAOYSA-N
XLogP1.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.81
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'}

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Related Compounds

methanamine;2-(2-phenylethoxy)acetaldehyde
CID 156720060
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
2-oxo-5-phenylmethoxypentanal
CID 166844444
trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde
CID 135039485
10-phenylmethoxydec-4-ynal
CID 10988968
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethanamine
CID 139363224
5-phenylmethoxypent-3-enal
CID 54324259
20-phenylmethoxyicos-10-enoxymethylbenzene
CID 54404919
2-oxo-2-(3-phenylmethoxypropoxy)acetic acid
CID 90995825
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681
butoxymethylbenzene;ethane
CID 145341806

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylmethoxypropoxy)acetaldehyde?
The IUPAC name of 2-(3-phenylmethoxypropoxy)acetaldehyde (CID 135080827) is 2-(3-phenylmethoxypropoxy)acetaldehyde.
What is the SMILES notation for 2-(3-phenylmethoxypropoxy)acetaldehyde?
The canonical SMILES for 2-(3-phenylmethoxypropoxy)acetaldehyde is O=CCOCCCOCc1ccccc1.
What is the InChIKey of 2-(3-phenylmethoxypropoxy)acetaldehyde?
The InChIKey is ZCPOAOFPIRYNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-7-10-14-8-4-9-15-11-12-5-2-1-3-6-12/h1-3,5-7H,4,8-11H2.
What are the key properties of 2-(3-phenylmethoxypropoxy)acetaldehyde?
2-(3-phenylmethoxypropoxy)acetaldehyde has a molecular weight of 208.26 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylmethoxypropoxy)acetaldehyde is sourced from PubChem (CID 135080827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).