2-[(2R,3S)-3-(3-cyclohexylprop-2-enyl)oxiran-2-yl]acetaldehyde

C13H20O2 — CID 91512478

IUPAC2-[(2R,3S)-3-(3-cyclohexylprop-2-enyl)oxiran-2-yl]acetaldehyde
SMILESO=CC[C@H]1O[C@H]1CC=CC1CCCCC1
InChIInChI=1S/C13H20O2/c14-10-9-13-12(15-13)8-4-7-11-5-2-1-3-6-11/h4,7,10-13H,1-3,5-6,8-9H2/t12-,13+/m0/s1
InChIKeyXHULJXXFQYELGR-QWHCGFSZSA-N
MW208.30 g/mol
LogP2.87
Rot. Bonds5

About 2-[(2R,3S)-3-(3-cyclohexylprop-2-enyl)oxiran-2-yl]acetaldehyde

2-[(2R,3S)-3-(3-cyclohexylprop-2-enyl)oxiran-2-yl]acetaldehyde (PubChem CID 91512478) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-[(2R,3S)-3-(3-cyclohexylprop-2-enyl)oxiran-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,3S)-3-(3-cyclohexylprop-2-enyl)oxiran-2-yl]acetaldehyde
PubChem CID91512478
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-[(2R,3S)-3-(3-cyclohexylprop-2-enyl)oxiran-2-yl]acetaldehyde
SMILESO=CC[C@H]1O[C@H]1CC=CC1CCCCC1
InChIInChI=1S/C13H20O2/c14-10-9-13-12(15-13)8-4-7-11-5-2-1-3-6-11/h4,7,10-13H,1-3,5-6,8-9H2/t12-,13+/m0/s1
InChIKeyXHULJXXFQYELGR-QWHCGFSZSA-N
XLogP2.87
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.87
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-(3-cyclohexylprop-2-enyl)oxiran-2-yl]acetaldehyde?
The IUPAC name of 2-[(2R,3S)-3-(3-cyclohexylprop-2-enyl)oxiran-2-yl]acetaldehyde (CID 91512478) is 2-[(2R,3S)-3-(3-cyclohexylprop-2-enyl)oxiran-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,3S)-3-(3-cyclohexylprop-2-enyl)oxiran-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,3S)-3-(3-cyclohexylprop-2-enyl)oxiran-2-yl]acetaldehyde is O=CC[C@H]1O[C@H]1CC=CC1CCCCC1.
What is the InChIKey of 2-[(2R,3S)-3-(3-cyclohexylprop-2-enyl)oxiran-2-yl]acetaldehyde?
The InChIKey is XHULJXXFQYELGR-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H20O2/c14-10-9-13-12(15-13)8-4-7-11-5-2-1-3-6-11/h4,7,10-13H,1-3,5-6,8-9H2/t12-,13+/m0/s1.
What are the key properties of 2-[(2R,3S)-3-(3-cyclohexylprop-2-enyl)oxiran-2-yl]acetaldehyde?
2-[(2R,3S)-3-(3-cyclohexylprop-2-enyl)oxiran-2-yl]acetaldehyde has a molecular weight of 208.30 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-(3-cyclohexylprop-2-enyl)oxiran-2-yl]acetaldehyde is sourced from PubChem (CID 91512478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).