4-[2-[(2S)-oxan-2-yl]oxyethyl]benzaldehyde

C14H18O3 — CID 86333516

IUPAC4-[2-[(2S)-oxan-2-yl]oxyethyl]benzaldehyde
SMILESO=Cc1ccc(CCO[C@H]2CCCCO2)cc1
InChIInChI=1S/C14H18O3/c15-11-13-6-4-12(5-7-13)8-10-17-14-3-1-2-9-16-14/h4-7,11,14H,1-3,8-10H2/t14-/m0/s1
InChIKeyKURVTAWKMHFPFL-AWEZNQCLSA-N
MW234.29 g/mol
LogP2.58
Rot. Bonds5

About 4-[2-[(2S)-oxan-2-yl]oxyethyl]benzaldehyde

4-[2-[(2S)-oxan-2-yl]oxyethyl]benzaldehyde (PubChem CID 86333516) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4-[2-[(2S)-oxan-2-yl]oxyethyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-[(2S)-oxan-2-yl]oxyethyl]benzaldehyde
PubChem CID86333516
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name4-[2-[(2S)-oxan-2-yl]oxyethyl]benzaldehyde
SMILESO=Cc1ccc(CCO[C@H]2CCCCO2)cc1
InChIInChI=1S/C14H18O3/c15-11-13-6-4-12(5-7-13)8-10-17-14-3-1-2-9-16-14/h4-7,11,14H,1-3,8-10H2/t14-/m0/s1
InChIKeyKURVTAWKMHFPFL-AWEZNQCLSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.58
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-[2-[(2S)-oxan-2-yl]oxyethyl]phenyl]methanol
CID 129389896
4-[methyl-[10-(oxan-2-yloxy)decyl]amino]benzaldehyde
CID 102266200
2-chloro-4-[2-(oxan-2-yloxy)ethyl]phenol
CID 69449644
[1-[[4-[2-(oxan-2-yloxy)ethyl]phenyl]methyl]cyclopentyl]methanamine
CID 18999475
4-hydroxy-1-[4-[2-(oxan-2-yloxy)ethyl]phenyl]pyridin-2-one
CID 66873100
2-[3-[4-(trifluoromethyl)phenyl]propoxy]oxane
CID 118808170
2-[2-(4-bromophenyl)ethoxy]oxane;[4-[2-(oxan-2-yloxy)ethyl]phenyl]-di(propan-2-yl)silane
CID 159295209
2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane
CID 86055226
ditert-butyl-hydroxy-[4-[2-(oxan-2-yloxy)ethyl]phenyl]silane;2-[4-[ditert-butyl(hydroxy)silyl]phenyl]acetic acid
CID 160574472
4-[6-[(2R)-oxan-2-yl]oxyhexyl]pyridine
CID 129363635
4-[6-[(2S)-oxan-2-yl]oxyhexyl]pyridine
CID 129363636
2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane
CID 69438064

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-oxan-2-yl]oxyethyl]benzaldehyde?
The IUPAC name of 4-[2-[(2S)-oxan-2-yl]oxyethyl]benzaldehyde (CID 86333516) is 4-[2-[(2S)-oxan-2-yl]oxyethyl]benzaldehyde.
What is the SMILES notation for 4-[2-[(2S)-oxan-2-yl]oxyethyl]benzaldehyde?
The canonical SMILES for 4-[2-[(2S)-oxan-2-yl]oxyethyl]benzaldehyde is O=Cc1ccc(CCO[C@H]2CCCCO2)cc1.
What is the InChIKey of 4-[2-[(2S)-oxan-2-yl]oxyethyl]benzaldehyde?
The InChIKey is KURVTAWKMHFPFL-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18O3/c15-11-13-6-4-12(5-7-13)8-10-17-14-3-1-2-9-16-14/h4-7,11,14H,1-3,8-10H2/t14-/m0/s1.
What are the key properties of 4-[2-[(2S)-oxan-2-yl]oxyethyl]benzaldehyde?
4-[2-[(2S)-oxan-2-yl]oxyethyl]benzaldehyde has a molecular weight of 234.29 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-oxan-2-yl]oxyethyl]benzaldehyde is sourced from PubChem (CID 86333516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).