3-[(Z)-hex-3-enyl]oxirane-2-carbaldehyde

C9H14O2 — CID 135080471

IUPAC3-[(Z)-hex-3-enyl]oxirane-2-carbaldehyde
SMILESCC/C=C\CCC1OC1C=O
InChIInChI=1S/C9H14O2/c1-2-3-4-5-6-8-9(7-10)11-8/h3-4,7-9H,2,5-6H2,1H3/b4-3-
InChIKeyVEGJXGPGTHECMN-ARJAWSKDSA-N
MW154.21 g/mol
LogP1.70
Rot. Bonds5

About 3-[(Z)-hex-3-enyl]oxirane-2-carbaldehyde

3-[(Z)-hex-3-enyl]oxirane-2-carbaldehyde (PubChem CID 135080471) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-[(Z)-hex-3-enyl]oxirane-2-carbaldehyde.

Molecular Properties

Compound Name3-[(Z)-hex-3-enyl]oxirane-2-carbaldehyde
PubChem CID135080471
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-[(Z)-hex-3-enyl]oxirane-2-carbaldehyde
SMILESCC/C=C\CCC1OC1C=O
InChIInChI=1S/C9H14O2/c1-2-3-4-5-6-8-9(7-10)11-8/h3-4,7-9H,2,5-6H2,1H3/b4-3-
InChIKeyVEGJXGPGTHECMN-ARJAWSKDSA-N
XLogP1.70
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.70
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[(Z)-hex-3-enyl]oxirane-2-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 3-[(Z)-hex-3-enyl]oxirane-2-carbaldehyde?
The IUPAC name of 3-[(Z)-hex-3-enyl]oxirane-2-carbaldehyde (CID 135080471) is 3-[(Z)-hex-3-enyl]oxirane-2-carbaldehyde.
What is the SMILES notation for 3-[(Z)-hex-3-enyl]oxirane-2-carbaldehyde?
The canonical SMILES for 3-[(Z)-hex-3-enyl]oxirane-2-carbaldehyde is CC/C=C\CCC1OC1C=O.
What is the InChIKey of 3-[(Z)-hex-3-enyl]oxirane-2-carbaldehyde?
The InChIKey is VEGJXGPGTHECMN-ARJAWSKDSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-3-4-5-6-8-9(7-10)11-8/h3-4,7-9H,2,5-6H2,1H3/b4-3-.
What are the key properties of 3-[(Z)-hex-3-enyl]oxirane-2-carbaldehyde?
3-[(Z)-hex-3-enyl]oxirane-2-carbaldehyde has a molecular weight of 154.21 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-hex-3-enyl]oxirane-2-carbaldehyde is sourced from PubChem (CID 135080471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).