4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde

C13H16O3 — CID 97294037

IUPAC4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde
SMILESO=Cc1ccc(COC[C@@H]2CCCO2)cc1
InChIInChI=1S/C13H16O3/c14-8-11-3-5-12(6-4-11)9-15-10-13-2-1-7-16-13/h3-6,8,13H,1-2,7,9-10H2/t13-/m0/s1
InChIKeyACCVCQTVNOUEIZ-ZDUSSCGKSA-N
MW220.27 g/mol
LogP2.19
Rot. Bonds5

About 4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde

4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde (PubChem CID 97294037) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde.

Molecular Properties

Compound Name4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde
PubChem CID97294037
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde
SMILESO=Cc1ccc(COC[C@@H]2CCCO2)cc1
InChIInChI=1S/C13H16O3/c14-8-11-3-5-12(6-4-11)9-15-10-13-2-1-7-16-13/h3-6,8,13H,1-2,7,9-10H2/t13-/m0/s1
InChIKeyACCVCQTVNOUEIZ-ZDUSSCGKSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(oxolan-2-ylmethoxymethyl)benzonitrile
CID 24707627
methyl 4-(oxolan-2-ylmethoxymethyl)benzoate
CID 43120523
N-[2-[4-(oxolan-2-ylmethoxymethyl)phenyl]ethyl]propan-2-amine
CID 105349489
2-[(3-fluorophenyl)methoxymethyl]oxolane
CID 91656930
[3-(oxolan-2-ylmethoxymethyl)phenyl]methylidenehydrazine
CID 168529344
3-fluoro-4-(oxolan-2-ylmethoxy)benzaldehyde
CID 43826140
4-methyl-1-[[4-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]imidazol-2-amine
CID 168629008
2-[(3-bromo-4-methoxyphenyl)methoxymethyl]oxolane
CID 54970562
4-(oxolan-2-ylmethoxymethyl)-2-phenylbenzoic acid
CID 22014161
2-[[4-[[4-[[4-(oxiran-2-ylmethoxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxymethyl]oxirane
CID 146491565
3-(oxan-2-ylmethoxymethyl)benzohydrazide
CID 55212613
2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol
CID 97294081

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde?
The IUPAC name of 4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde (CID 97294037) is 4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde.
What is the SMILES notation for 4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde?
The canonical SMILES for 4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde is O=Cc1ccc(COC[C@@H]2CCCO2)cc1.
What is the InChIKey of 4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde?
The InChIKey is ACCVCQTVNOUEIZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16O3/c14-8-11-3-5-12(6-4-11)9-15-10-13-2-1-7-16-13/h3-6,8,13H,1-2,7,9-10H2/t13-/m0/s1.
What are the key properties of 4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde?
4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde has a molecular weight of 220.27 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde is sourced from PubChem (CID 97294037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).