(2S,3R)-2-but-3-en-2-yloxolane-3-carbaldehyde

C9H14O2 — CID 175638903

IUPAC(2S,3R)-2-but-3-en-2-yloxolane-3-carbaldehyde
SMILESC=CC(C)[C@@H]1OCC[C@H]1C=O
InChIInChI=1S/C9H14O2/c1-3-7(2)9-8(6-10)4-5-11-9/h3,6-9H,1,4-5H2,2H3/t7?,8-,9-/m0/s1
InChIKeyXBJWSCYVVCLYOJ-NPPUSCPJSA-N
MW154.21 g/mol
LogP1.41
Rot. Bonds3

About (2S,3R)-2-but-3-en-2-yloxolane-3-carbaldehyde

(2S,3R)-2-but-3-en-2-yloxolane-3-carbaldehyde (PubChem CID 175638903) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (2S,3R)-2-but-3-en-2-yloxolane-3-carbaldehyde.

Molecular Properties

Compound Name(2S,3R)-2-but-3-en-2-yloxolane-3-carbaldehyde
PubChem CID175638903
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(2S,3R)-2-but-3-en-2-yloxolane-3-carbaldehyde
SMILESC=CC(C)[C@@H]1OCC[C@H]1C=O
InChIInChI=1S/C9H14O2/c1-3-7(2)9-8(6-10)4-5-11-9/h3,6-9H,1,4-5H2,2H3/t7?,8-,9-/m0/s1
InChIKeyXBJWSCYVVCLYOJ-NPPUSCPJSA-N
XLogP1.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-but-3-en-2-yloxolane-3-carbaldehyde 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 (2S,3R)-2-but-3-en-2-yloxolane-3-carbaldehyde?
The IUPAC name of (2S,3R)-2-but-3-en-2-yloxolane-3-carbaldehyde (CID 175638903) is (2S,3R)-2-but-3-en-2-yloxolane-3-carbaldehyde.
What is the SMILES notation for (2S,3R)-2-but-3-en-2-yloxolane-3-carbaldehyde?
The canonical SMILES for (2S,3R)-2-but-3-en-2-yloxolane-3-carbaldehyde is C=CC(C)[C@@H]1OCC[C@H]1C=O.
What is the InChIKey of (2S,3R)-2-but-3-en-2-yloxolane-3-carbaldehyde?
The InChIKey is XBJWSCYVVCLYOJ-NPPUSCPJSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-7(2)9-8(6-10)4-5-11-9/h3,6-9H,1,4-5H2,2H3/t7?,8-,9-/m0/s1.
What are the key properties of (2S,3R)-2-but-3-en-2-yloxolane-3-carbaldehyde?
(2S,3R)-2-but-3-en-2-yloxolane-3-carbaldehyde has a molecular weight of 154.21 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-but-3-en-2-yloxolane-3-carbaldehyde is sourced from PubChem (CID 175638903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).