2-[(3-hydroxyoxan-3-yl)methyl]benzaldehyde

C13H16O3 — CID 105475550

IUPAC2-[(3-hydroxyoxan-3-yl)methyl]benzaldehyde
SMILESO=Cc1ccccc1CC1(O)CCCOC1
InChIInChI=1S/C13H16O3/c14-9-12-5-2-1-4-11(12)8-13(15)6-3-7-16-10-13/h1-2,4-5,9,15H,3,6-8,10H2
InChIKeyVMUNHAATWYIDJH-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.58
Rot. Bonds3

About 2-[(3-hydroxyoxan-3-yl)methyl]benzaldehyde

2-[(3-hydroxyoxan-3-yl)methyl]benzaldehyde (PubChem CID 105475550) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-[(3-hydroxyoxan-3-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name2-[(3-hydroxyoxan-3-yl)methyl]benzaldehyde
PubChem CID105475550
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-[(3-hydroxyoxan-3-yl)methyl]benzaldehyde
SMILESO=Cc1ccccc1CC1(O)CCCOC1
InChIInChI=1S/C13H16O3/c14-9-12-5-2-1-4-11(12)8-13(15)6-3-7-16-10-13/h1-2,4-5,9,15H,3,6-8,10H2
InChIKeyVMUNHAATWYIDJH-UHFFFAOYSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(3-hydroxyoxolan-3-yl)methyl]phenyl]ethanone
CID 105475556
4-(naphthalen-1-ylmethyl)oxepan-4-ol
CID 65151405
3-(furan-3-ylmethyl)oxan-3-ol
CID 83172042
3-[(3-aminophenyl)methyl]oxan-3-ol
CID 105460368
3-benzyloxolan-3-ol
CID 63332039
3-[(3,4-difluorophenyl)methyl]oxan-3-ol
CID 82919488
3-[(2-bromophenyl)methyl]-3-(chloromethyl)oxane
CID 66033462
3-[(4-bromothiophen-2-yl)methyl]oxan-3-ol
CID 65149057
3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol
CID 103039030
3-[(2,6-dichlorophenyl)methyl]oxolan-3-ol
CID 65145520
2-[3-(4-hydroxyoxepan-4-yl)prop-2-ynoxy]benzaldehyde
CID 142462677
3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid
CID 55149955

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxyoxan-3-yl)methyl]benzaldehyde?
The IUPAC name of 2-[(3-hydroxyoxan-3-yl)methyl]benzaldehyde (CID 105475550) is 2-[(3-hydroxyoxan-3-yl)methyl]benzaldehyde.
What is the SMILES notation for 2-[(3-hydroxyoxan-3-yl)methyl]benzaldehyde?
The canonical SMILES for 2-[(3-hydroxyoxan-3-yl)methyl]benzaldehyde is O=Cc1ccccc1CC1(O)CCCOC1.
What is the InChIKey of 2-[(3-hydroxyoxan-3-yl)methyl]benzaldehyde?
The InChIKey is VMUNHAATWYIDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c14-9-12-5-2-1-4-11(12)8-13(15)6-3-7-16-10-13/h1-2,4-5,9,15H,3,6-8,10H2.
What are the key properties of 2-[(3-hydroxyoxan-3-yl)methyl]benzaldehyde?
2-[(3-hydroxyoxan-3-yl)methyl]benzaldehyde has a molecular weight of 220.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxyoxan-3-yl)methyl]benzaldehyde is sourced from PubChem (CID 105475550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).