2-hydroxy-3-[4-[2-(hydroxymethoxy)ethoxy]phenyl]-2-methylpropanal

C13H18O5 — CID 88614427

IUPAC2-hydroxy-3-[4-[2-(hydroxymethoxy)ethoxy]phenyl]-2-methylpropanal
SMILESCC(O)(C=O)Cc1ccc(OCCOCO)cc1
InChIInChI=1S/C13H18O5/c1-13(16,9-14)8-11-2-4-12(5-3-11)18-7-6-17-10-15/h2-5,9,15-16H,6-8,10H2,1H3
InChIKeyOPADNYADMCGSGV-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.52
Rot. Bonds8

About 2-hydroxy-3-[4-[2-(hydroxymethoxy)ethoxy]phenyl]-2-methylpropanal

2-hydroxy-3-[4-[2-(hydroxymethoxy)ethoxy]phenyl]-2-methylpropanal (PubChem CID 88614427) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-hydroxy-3-[4-[2-(hydroxymethoxy)ethoxy]phenyl]-2-methylpropanal.

Molecular Properties

Compound Name2-hydroxy-3-[4-[2-(hydroxymethoxy)ethoxy]phenyl]-2-methylpropanal
PubChem CID88614427
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-hydroxy-3-[4-[2-(hydroxymethoxy)ethoxy]phenyl]-2-methylpropanal
SMILESCC(O)(C=O)Cc1ccc(OCCOCO)cc1
InChIInChI=1S/C13H18O5/c1-13(16,9-14)8-11-2-4-12(5-3-11)18-7-6-17-10-15/h2-5,9,15-16H,6-8,10H2,1H3
InChIKeyOPADNYADMCGSGV-UHFFFAOYSA-N
XLogP0.52
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-2-hydroxy-2-methylpropanal
CID 66037437
2-[2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethanol
CID 15607829
3-[4-(2-hydroxyethoxy)phenyl]-2-methyl-2-morpholin-4-ylpropanal
CID 57043827
1,7-dihydroxy-3,5-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylheptan-4-one
CID 121317732
2-hydroxy-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methylpropan-1-one
CID 22956687
[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylcarbamic acid
CID 170306694
3-[4-[2-[2-[2-[4-[tris(4-methylphenyl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]propan-1-ol
CID 11721571
1-methyl-4-[2-[4-[2-[2-[4-[2-(4-methylphenyl)ethyl]phenoxy]ethoxy]ethoxy]phenyl]ethyl]benzene
CID 139518655
2-[2-[2-[2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 71322665
1-methyl-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 22218704
2-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 102253711
2-[2-[4-[2-[4-(2-ethoxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethanol
CID 176854878

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[4-[2-(hydroxymethoxy)ethoxy]phenyl]-2-methylpropanal?
The IUPAC name of 2-hydroxy-3-[4-[2-(hydroxymethoxy)ethoxy]phenyl]-2-methylpropanal (CID 88614427) is 2-hydroxy-3-[4-[2-(hydroxymethoxy)ethoxy]phenyl]-2-methylpropanal.
What is the SMILES notation for 2-hydroxy-3-[4-[2-(hydroxymethoxy)ethoxy]phenyl]-2-methylpropanal?
The canonical SMILES for 2-hydroxy-3-[4-[2-(hydroxymethoxy)ethoxy]phenyl]-2-methylpropanal is CC(O)(C=O)Cc1ccc(OCCOCO)cc1.
What is the InChIKey of 2-hydroxy-3-[4-[2-(hydroxymethoxy)ethoxy]phenyl]-2-methylpropanal?
The InChIKey is OPADNYADMCGSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-13(16,9-14)8-11-2-4-12(5-3-11)18-7-6-17-10-15/h2-5,9,15-16H,6-8,10H2,1H3.
What are the key properties of 2-hydroxy-3-[4-[2-(hydroxymethoxy)ethoxy]phenyl]-2-methylpropanal?
2-hydroxy-3-[4-[2-(hydroxymethoxy)ethoxy]phenyl]-2-methylpropanal has a molecular weight of 254.28 g/mol, XLogP of 0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[4-[2-(hydroxymethoxy)ethoxy]phenyl]-2-methylpropanal is sourced from PubChem (CID 88614427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).