3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal

C16H20O5 — CID 137354800

IUPAC3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal
SMILESO=CCC(=O)c1ccc(OCCOC2CCCCO2)cc1
InChIInChI=1S/C16H20O5/c17-9-8-15(18)13-4-6-14(7-5-13)19-11-12-21-16-3-1-2-10-20-16/h4-7,9,16H,1-3,8,10-12H2
InChIKeyFUJBLXHYEORUGH-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.38
Rot. Bonds8

About 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal

3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal (PubChem CID 137354800) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal.

Molecular Properties

Compound Name3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal
PubChem CID137354800
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal
SMILESO=CCC(=O)c1ccc(OCCOC2CCCCO2)cc1
InChIInChI=1S/C16H20O5/c17-9-8-15(18)13-4-6-14(7-5-13)19-11-12-21-16-3-1-2-10-20-16/h4-7,9,16H,1-3,8,10-12H2
InChIKeyFUJBLXHYEORUGH-UHFFFAOYSA-N
XLogP2.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]-phenylmethanone
CID 165391674
2-(2-phenoxyethoxy)oxane
CID 11736193
methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
CID 159447558
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate
CID 102002140
2-[2-(2-phenoxyethoxy)ethoxy]oxane
CID 68537956
ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate
CID 142646523
2-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethoxy]oxane
CID 168915283
4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butan-1-amine
CID 67378314
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
2-hydroxy-1-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
CID 71216693
2-[6-(4-ethynylphenoxy)hexoxy]oxane
CID 22709077

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal?
The IUPAC name of 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal (CID 137354800) is 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal.
What is the SMILES notation for 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal?
The canonical SMILES for 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal is O=CCC(=O)c1ccc(OCCOC2CCCCO2)cc1.
What is the InChIKey of 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal?
The InChIKey is FUJBLXHYEORUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c17-9-8-15(18)13-4-6-14(7-5-13)19-11-12-21-16-3-1-2-10-20-16/h4-7,9,16H,1-3,8,10-12H2.
What are the key properties of 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal?
3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal has a molecular weight of 292.33 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal is sourced from PubChem (CID 137354800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).