4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde

C13H18O4 — CID 21301820

IUPAC4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde
SMILESO=Cc1ccc(CCCOCC(O)CO)cc1
InChIInChI=1S/C13H18O4/c14-8-12-5-3-11(4-6-12)2-1-7-17-10-13(16)9-15/h3-6,8,13,15-16H,1-2,7,9-10H2
InChIKeyGSMBZZZKLIZCBD-UHFFFAOYSA-N
MW238.28 g/mol
LogP0.80
Rot. Bonds8

About 4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde

4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde (PubChem CID 21301820) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde
PubChem CID21301820
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde
SMILESO=Cc1ccc(CCCOCC(O)CO)cc1
InChIInChI=1S/C13H18O4/c14-8-12-5-3-11(4-6-12)2-1-7-17-10-13(16)9-15/h3-6,8,13,15-16H,1-2,7,9-10H2
InChIKeyGSMBZZZKLIZCBD-UHFFFAOYSA-N
XLogP0.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carbanide;4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde;yttrium
CID 158935762
3-(3-phenylpropoxy)propane-1,2-diol
CID 66597635
4-[6-(4-formylphenyl)hexyl]benzaldehyde
CID 174975156
4-(3-aminopropyl)benzaldehyde;propan-2-ol
CID 19825248
4-[4-(4-formylphenoxy)butyl]benzaldehyde
CID 87112127
1-(3-phenylpropoxy)-3-sulfanylpropan-2-ol
CID 175040300
4-(3-oxopropyl)benzaldehyde
CID 12927813
3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethoxy]propane-1,2-diol
CID 59739466
1-(3-phenylpropoxy)pentan-2-ol
CID 62042803
3-(2,3-dihydroxypropoxy)propane-1,2-diol;formic acid
CID 174848514
4-(hydroxymethyl)benzaldehyde;[4-(hydroxymethyl)phenyl]methanol
CID 157111710
4-(9-oxononoxymethyl)benzaldehyde
CID 10754947

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde?
The IUPAC name of 4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde (CID 21301820) is 4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde.
What is the SMILES notation for 4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde?
The canonical SMILES for 4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde is O=Cc1ccc(CCCOCC(O)CO)cc1.
What is the InChIKey of 4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde?
The InChIKey is GSMBZZZKLIZCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c14-8-12-5-3-11(4-6-12)2-1-7-17-10-13(16)9-15/h3-6,8,13,15-16H,1-2,7,9-10H2.
What are the key properties of 4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde?
4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde has a molecular weight of 238.28 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde is sourced from PubChem (CID 21301820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).