(2E,3S)-3-hydroxy-2-(1,3-oxazol-4-ylmethylidene)butanal

C8H9NO3 — CID 162984086

IUPAC(2E,3S)-3-hydroxy-2-(1,3-oxazol-4-ylmethylidene)butanal
SMILESC[C@H](O)/C(C=O)=C\c1cocn1
InChIInChI=1S/C8H9NO3/c1-6(11)7(3-10)2-8-4-12-5-9-8/h2-6,11H,1H3/b7-2-/t6-/m0/s1
InChIKeyBZXLEEHULFONSG-VLJCEMICSA-N
MW167.16 g/mol
LogP0.64
Rot. Bonds3

About (2E,3S)-3-hydroxy-2-(1,3-oxazol-4-ylmethylidene)butanal

(2E,3S)-3-hydroxy-2-(1,3-oxazol-4-ylmethylidene)butanal (PubChem CID 162984086) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is (2E,3S)-3-hydroxy-2-(1,3-oxazol-4-ylmethylidene)butanal.

Molecular Properties

Compound Name(2E,3S)-3-hydroxy-2-(1,3-oxazol-4-ylmethylidene)butanal
PubChem CID162984086
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name(2E,3S)-3-hydroxy-2-(1,3-oxazol-4-ylmethylidene)butanal
SMILESC[C@H](O)/C(C=O)=C\c1cocn1
InChIInChI=1S/C8H9NO3/c1-6(11)7(3-10)2-8-4-12-5-9-8/h2-6,11H,1H3/b7-2-/t6-/m0/s1
InChIKeyBZXLEEHULFONSG-VLJCEMICSA-N
XLogP0.64
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.64
H-Bond Donors ≤ 51
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 (2E,3S)-3-hydroxy-2-(1,3-oxazol-4-ylmethylidene)butanal?
The IUPAC name of (2E,3S)-3-hydroxy-2-(1,3-oxazol-4-ylmethylidene)butanal (CID 162984086) is (2E,3S)-3-hydroxy-2-(1,3-oxazol-4-ylmethylidene)butanal.
What is the SMILES notation for (2E,3S)-3-hydroxy-2-(1,3-oxazol-4-ylmethylidene)butanal?
The canonical SMILES for (2E,3S)-3-hydroxy-2-(1,3-oxazol-4-ylmethylidene)butanal is C[C@H](O)/C(C=O)=C\c1cocn1.
What is the InChIKey of (2E,3S)-3-hydroxy-2-(1,3-oxazol-4-ylmethylidene)butanal?
The InChIKey is BZXLEEHULFONSG-VLJCEMICSA-N. The full InChI is InChI=1S/C8H9NO3/c1-6(11)7(3-10)2-8-4-12-5-9-8/h2-6,11H,1H3/b7-2-/t6-/m0/s1.
What are the key properties of (2E,3S)-3-hydroxy-2-(1,3-oxazol-4-ylmethylidene)butanal?
(2E,3S)-3-hydroxy-2-(1,3-oxazol-4-ylmethylidene)butanal has a molecular weight of 167.16 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3S)-3-hydroxy-2-(1,3-oxazol-4-ylmethylidene)butanal is sourced from PubChem (CID 162984086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).