3-[(2S,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]propanal

C11H18O2 — CID 10866975

IUPAC3-[(2S,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]propanal
SMILESCC(C)=CCC[C@H]1O[C@H]1CCC=O
InChIInChI=1S/C11H18O2/c1-9(2)5-3-6-10-11(13-10)7-4-8-12/h5,8,10-11H,3-4,6-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyLSWCRTFGFXSBNY-MNOVXSKESA-N
MW182.26 g/mol
LogP2.48
Rot. Bonds6

About 3-[(2S,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]propanal

3-[(2S,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]propanal (PubChem CID 10866975) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-[(2S,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]propanal.

Molecular Properties

Compound Name3-[(2S,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]propanal
PubChem CID10866975
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-[(2S,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]propanal
SMILESCC(C)=CCC[C@H]1O[C@H]1CCC=O
InChIInChI=1S/C11H18O2/c1-9(2)5-3-6-10-11(13-10)7-4-8-12/h5,8,10-11H,3-4,6-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyLSWCRTFGFXSBNY-MNOVXSKESA-N
XLogP2.48
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.48
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-[(2S,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]propanal 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-[(2S,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]propanal?
The IUPAC name of 3-[(2S,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]propanal (CID 10866975) is 3-[(2S,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]propanal.
What is the SMILES notation for 3-[(2S,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]propanal?
The canonical SMILES for 3-[(2S,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]propanal is CC(C)=CCC[C@H]1O[C@H]1CCC=O.
What is the InChIKey of 3-[(2S,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]propanal?
The InChIKey is LSWCRTFGFXSBNY-MNOVXSKESA-N. The full InChI is InChI=1S/C11H18O2/c1-9(2)5-3-6-10-11(13-10)7-4-8-12/h5,8,10-11H,3-4,6-7H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of 3-[(2S,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]propanal?
3-[(2S,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]propanal has a molecular weight of 182.26 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]propanal is sourced from PubChem (CID 10866975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).