3-(oxan-4-ylmethyl)benzaldehyde

C13H16O2 — CID 105456277

IUPAC3-(oxan-4-ylmethyl)benzaldehyde
SMILESO=Cc1cccc(CC2CCOCC2)c1
InChIInChI=1S/C13H16O2/c14-10-13-3-1-2-12(9-13)8-11-4-6-15-7-5-11/h1-3,9-11H,4-8H2
InChIKeyFLJIQYMUXRCPDE-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.47
Rot. Bonds3

About 3-(oxan-4-ylmethyl)benzaldehyde

3-(oxan-4-ylmethyl)benzaldehyde (PubChem CID 105456277) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-(oxan-4-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name3-(oxan-4-ylmethyl)benzaldehyde
PubChem CID105456277
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3-(oxan-4-ylmethyl)benzaldehyde
SMILESO=Cc1cccc(CC2CCOCC2)c1
InChIInChI=1S/C13H16O2/c14-10-13-3-1-2-12(9-13)8-11-4-6-15-7-5-11/h1-3,9-11H,4-8H2
InChIKeyFLJIQYMUXRCPDE-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(oxetan-3-ylmethyl)benzaldehyde
CID 176709623
3-(oxan-4-ylmethylamino)benzaldehyde
CID 139402350
3-[[(3S)-oxolan-3-yl]oxymethyl]benzaldehyde
CID 150049092
N-methyl-3-(oxan-4-ylmethyl)aniline
CID 116925951
4-(oxolan-3-ylmethyl)benzaldehyde
CID 105444209
3-(2-oxoethyl)benzaldehyde
CID 54321672
1,1-diethoxyethane;ethene;3-[(3-ethylcyclohexyl)methyl]benzaldehyde
CID 88539733
3-(oxan-4-ylmethyl)pyridine;hydrochloride
CID 175648027
3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde
CID 55066357
3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde
CID 11028483
3-chloro-4-(oxan-4-yl)benzaldehyde
CID 83839551
3-[[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]methyl]benzaldehyde
CID 144605377

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylmethyl)benzaldehyde?
The IUPAC name of 3-(oxan-4-ylmethyl)benzaldehyde (CID 105456277) is 3-(oxan-4-ylmethyl)benzaldehyde.
What is the SMILES notation for 3-(oxan-4-ylmethyl)benzaldehyde?
The canonical SMILES for 3-(oxan-4-ylmethyl)benzaldehyde is O=Cc1cccc(CC2CCOCC2)c1.
What is the InChIKey of 3-(oxan-4-ylmethyl)benzaldehyde?
The InChIKey is FLJIQYMUXRCPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c14-10-13-3-1-2-12(9-13)8-11-4-6-15-7-5-11/h1-3,9-11H,4-8H2.
What are the key properties of 3-(oxan-4-ylmethyl)benzaldehyde?
3-(oxan-4-ylmethyl)benzaldehyde has a molecular weight of 204.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethyl)benzaldehyde is sourced from PubChem (CID 105456277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).