(3E,4S)-3-ethylidene-2-oxooxane-4-carbaldehyde

C8H10O3 — CID 134816610

IUPAC(3E,4S)-3-ethylidene-2-oxooxane-4-carbaldehyde
SMILESC/C=C1/C(=O)OCC[C@@H]1C=O
InChIInChI=1S/C8H10O3/c1-2-7-6(5-9)3-4-11-8(7)10/h2,5-6H,3-4H2,1H3/b7-2+/t6-/m1/s1
InChIKeyWDIZMHCUHCDOIN-XUDNXDRUSA-N
MW154.16 g/mol
LogP0.69
Rot. Bonds1

About (3E,4S)-3-ethylidene-2-oxooxane-4-carbaldehyde

(3E,4S)-3-ethylidene-2-oxooxane-4-carbaldehyde (PubChem CID 134816610) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (3E,4S)-3-ethylidene-2-oxooxane-4-carbaldehyde.

Molecular Properties

Compound Name(3E,4S)-3-ethylidene-2-oxooxane-4-carbaldehyde
PubChem CID134816610
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(3E,4S)-3-ethylidene-2-oxooxane-4-carbaldehyde
SMILESC/C=C1/C(=O)OCC[C@@H]1C=O
InChIInChI=1S/C8H10O3/c1-2-7-6(5-9)3-4-11-8(7)10/h2,5-6H,3-4H2,1H3/b7-2+/t6-/m1/s1
InChIKeyWDIZMHCUHCDOIN-XUDNXDRUSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3E,4S)-3-ethylidene-2-oxooxane-4-carbaldehyde?
The IUPAC name of (3E,4S)-3-ethylidene-2-oxooxane-4-carbaldehyde (CID 134816610) is (3E,4S)-3-ethylidene-2-oxooxane-4-carbaldehyde.
What is the SMILES notation for (3E,4S)-3-ethylidene-2-oxooxane-4-carbaldehyde?
The canonical SMILES for (3E,4S)-3-ethylidene-2-oxooxane-4-carbaldehyde is C/C=C1/C(=O)OCC[C@@H]1C=O.
What is the InChIKey of (3E,4S)-3-ethylidene-2-oxooxane-4-carbaldehyde?
The InChIKey is WDIZMHCUHCDOIN-XUDNXDRUSA-N. The full InChI is InChI=1S/C8H10O3/c1-2-7-6(5-9)3-4-11-8(7)10/h2,5-6H,3-4H2,1H3/b7-2+/t6-/m1/s1.
What are the key properties of (3E,4S)-3-ethylidene-2-oxooxane-4-carbaldehyde?
(3E,4S)-3-ethylidene-2-oxooxane-4-carbaldehyde has a molecular weight of 154.16 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S)-3-ethylidene-2-oxooxane-4-carbaldehyde is sourced from PubChem (CID 134816610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).