(E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal

C8H14O4 — CID 88980070

IUPAC(E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal
SMILESCCO[C@H](/C=C/C=O)C(O)CO
InChIInChI=1S/C8H14O4/c1-2-12-8(4-3-5-9)7(11)6-10/h3-5,7-8,10-11H,2,6H2,1H3/b4-3+/t7?,8-/m1/s1
InChIKeyPTUVGFPIZJVHBH-IXXAIKCISA-N
MW174.20 g/mol
LogP-0.50
Rot. Bonds6

About (E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal

(E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal (PubChem CID 88980070) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal.

Molecular Properties

Compound Name(E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal
PubChem CID88980070
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal
SMILESCCO[C@H](/C=C/C=O)C(O)CO
InChIInChI=1S/C8H14O4/c1-2-12-8(4-3-5-9)7(11)6-10/h3-5,7-8,10-11H,2,6H2,1H3/b4-3+/t7?,8-/m1/s1
InChIKeyPTUVGFPIZJVHBH-IXXAIKCISA-N
XLogP-0.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal?
The IUPAC name of (E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal (CID 88980070) is (E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal.
What is the SMILES notation for (E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal?
The canonical SMILES for (E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal is CCO[C@H](/C=C/C=O)C(O)CO.
What is the InChIKey of (E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal?
The InChIKey is PTUVGFPIZJVHBH-IXXAIKCISA-N. The full InChI is InChI=1S/C8H14O4/c1-2-12-8(4-3-5-9)7(11)6-10/h3-5,7-8,10-11H,2,6H2,1H3/b4-3+/t7?,8-/m1/s1.
What are the key properties of (E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal?
(E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal has a molecular weight of 174.20 g/mol, XLogP of -0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal is sourced from PubChem (CID 88980070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).