3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanal

C10H12O3 — CID 117278337

IUPAC3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanal
SMILESO=CCCc1ccc(CO)c(O)c1
InChIInChI=1S/C10H12O3/c11-5-1-2-8-3-4-9(7-12)10(13)6-8/h3-6,12-13H,1-2,7H2
InChIKeyFGTLSNAPPPWALO-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.02
Rot. Bonds4

About 3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanal

3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanal (PubChem CID 117278337) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanal.

Molecular Properties

Compound Name3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanal
PubChem CID117278337
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanal
SMILESO=CCCc1ccc(CO)c(O)c1
InChIInChI=1S/C10H12O3/c11-5-1-2-8-3-4-9(7-12)10(13)6-8/h3-6,12-13H,1-2,7H2
InChIKeyFGTLSNAPPPWALO-UHFFFAOYSA-N
XLogP1.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanal?
The IUPAC name of 3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanal (CID 117278337) is 3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanal.
What is the SMILES notation for 3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanal?
The canonical SMILES for 3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanal is O=CCCc1ccc(CO)c(O)c1.
What is the InChIKey of 3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanal?
The InChIKey is FGTLSNAPPPWALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c11-5-1-2-8-3-4-9(7-12)10(13)6-8/h3-6,12-13H,1-2,7H2.
What are the key properties of 3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanal?
3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanal has a molecular weight of 180.20 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanal is sourced from PubChem (CID 117278337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).