2-(3-hydroxypropyl)propanedial

C6H10O3 — CID 123676756

IUPAC2-(3-hydroxypropyl)propanedial
SMILESO=CC(C=O)CCCO
InChIInChI=1S/C6H10O3/c7-3-1-2-6(4-8)5-9/h4-7H,1-3H2
InChIKeyUSUBJSULFJSBTN-UHFFFAOYSA-N
MW130.14 g/mol
LogP-0.23
Rot. Bonds5

About 2-(3-hydroxypropyl)propanedial

2-(3-hydroxypropyl)propanedial (PubChem CID 123676756) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)propanedial.

Molecular Properties

Compound Name2-(3-hydroxypropyl)propanedial
PubChem CID123676756
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name2-(3-hydroxypropyl)propanedial
SMILESO=CC(C=O)CCCO
InChIInChI=1S/C6H10O3/c7-3-1-2-6(4-8)5-9/h4-7H,1-3H2
InChIKeyUSUBJSULFJSBTN-UHFFFAOYSA-N
XLogP-0.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 5-0.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)propanedial?
The IUPAC name of 2-(3-hydroxypropyl)propanedial (CID 123676756) is 2-(3-hydroxypropyl)propanedial.
What is the SMILES notation for 2-(3-hydroxypropyl)propanedial?
The canonical SMILES for 2-(3-hydroxypropyl)propanedial is O=CC(C=O)CCCO.
What is the InChIKey of 2-(3-hydroxypropyl)propanedial?
The InChIKey is USUBJSULFJSBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c7-3-1-2-6(4-8)5-9/h4-7H,1-3H2.
What are the key properties of 2-(3-hydroxypropyl)propanedial?
2-(3-hydroxypropyl)propanedial has a molecular weight of 130.14 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)propanedial is sourced from PubChem (CID 123676756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).