2-(3-hydroxypropylidene)propanedial

C6H8O3 — CID 141350211

IUPAC2-(3-hydroxypropylidene)propanedial
SMILESO=CC(C=O)=CCCO
InChIInChI=1S/C6H8O3/c7-3-1-2-6(4-8)5-9/h2,4-5,7H,1,3H2
InChIKeyAZORPVXZYDMULS-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.31
Rot. Bonds4

About 2-(3-hydroxypropylidene)propanedial

2-(3-hydroxypropylidene)propanedial (PubChem CID 141350211) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 2-(3-hydroxypropylidene)propanedial.

Molecular Properties

Compound Name2-(3-hydroxypropylidene)propanedial
PubChem CID141350211
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name2-(3-hydroxypropylidene)propanedial
SMILESO=CC(C=O)=CCCO
InChIInChI=1S/C6H8O3/c7-3-1-2-6(4-8)5-9/h2,4-5,7H,1,3H2
InChIKeyAZORPVXZYDMULS-UHFFFAOYSA-N
XLogP-0.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylidene)propanedial?
The IUPAC name of 2-(3-hydroxypropylidene)propanedial (CID 141350211) is 2-(3-hydroxypropylidene)propanedial.
What is the SMILES notation for 2-(3-hydroxypropylidene)propanedial?
The canonical SMILES for 2-(3-hydroxypropylidene)propanedial is O=CC(C=O)=CCCO.
What is the InChIKey of 2-(3-hydroxypropylidene)propanedial?
The InChIKey is AZORPVXZYDMULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c7-3-1-2-6(4-8)5-9/h2,4-5,7H,1,3H2.
What are the key properties of 2-(3-hydroxypropylidene)propanedial?
2-(3-hydroxypropylidene)propanedial has a molecular weight of 128.13 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylidene)propanedial is sourced from PubChem (CID 141350211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).