(2R,3S,4R)-2,3,4-triacetylhex-5-enal

C12H16O4 — CID 101048112

IUPAC(2R,3S,4R)-2,3,4-triacetylhex-5-enal
SMILESC=C[C@@H](C(C)=O)[C@H](C(C)=O)[C@H](C=O)C(C)=O
InChIInChI=1S/C12H16O4/c1-5-10(7(2)14)12(9(4)16)11(6-13)8(3)15/h5-6,10-12H,1H2,2-4H3/t10-,11+,12-/m0/s1
InChIKeyUUBUTBFYOCQIED-TUAOUCFPSA-N
MW224.26 g/mol
LogP0.99
Rot. Bonds7

About (2R,3S,4R)-2,3,4-triacetylhex-5-enal

(2R,3S,4R)-2,3,4-triacetylhex-5-enal (PubChem CID 101048112) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (2R,3S,4R)-2,3,4-triacetylhex-5-enal.

Molecular Properties

Compound Name(2R,3S,4R)-2,3,4-triacetylhex-5-enal
PubChem CID101048112
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(2R,3S,4R)-2,3,4-triacetylhex-5-enal
SMILESC=C[C@@H](C(C)=O)[C@H](C(C)=O)[C@H](C=O)C(C)=O
InChIInChI=1S/C12H16O4/c1-5-10(7(2)14)12(9(4)16)11(6-13)8(3)15/h5-6,10-12H,1H2,2-4H3/t10-,11+,12-/m0/s1
InChIKeyUUBUTBFYOCQIED-TUAOUCFPSA-N
XLogP0.99
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,4R)-2,3,4-triacetylhex-5-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2,3,4-triacetylhex-5-enal?
The IUPAC name of (2R,3S,4R)-2,3,4-triacetylhex-5-enal (CID 101048112) is (2R,3S,4R)-2,3,4-triacetylhex-5-enal.
What is the SMILES notation for (2R,3S,4R)-2,3,4-triacetylhex-5-enal?
The canonical SMILES for (2R,3S,4R)-2,3,4-triacetylhex-5-enal is C=C[C@@H](C(C)=O)[C@H](C(C)=O)[C@H](C=O)C(C)=O.
What is the InChIKey of (2R,3S,4R)-2,3,4-triacetylhex-5-enal?
The InChIKey is UUBUTBFYOCQIED-TUAOUCFPSA-N. The full InChI is InChI=1S/C12H16O4/c1-5-10(7(2)14)12(9(4)16)11(6-13)8(3)15/h5-6,10-12H,1H2,2-4H3/t10-,11+,12-/m0/s1.
What are the key properties of (2R,3S,4R)-2,3,4-triacetylhex-5-enal?
(2R,3S,4R)-2,3,4-triacetylhex-5-enal has a molecular weight of 224.26 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2,3,4-triacetylhex-5-enal is sourced from PubChem (CID 101048112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).