(2S)-3-ethyloxirane-2-carbaldehyde

C5H8O2 — CID 135005773

IUPAC(2S)-3-ethyloxirane-2-carbaldehyde
SMILESCCC1O[C@@H]1C=O
InChIInChI=1S/C5H8O2/c1-2-4-5(3-6)7-4/h3-5H,2H2,1H3/t4?,5-/m1/s1
InChIKeyLUABLAQHXYCWSU-BRJRFNKRSA-N
MW100.12 g/mol
LogP0.36
Rot. Bonds2

About (2S)-3-ethyloxirane-2-carbaldehyde

(2S)-3-ethyloxirane-2-carbaldehyde (PubChem CID 135005773) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is (2S)-3-ethyloxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-3-ethyloxirane-2-carbaldehyde
PubChem CID135005773
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Name(2S)-3-ethyloxirane-2-carbaldehyde
SMILESCCC1O[C@@H]1C=O
InChIInChI=1S/C5H8O2/c1-2-4-5(3-6)7-4/h3-5H,2H2,1H3/t4?,5-/m1/s1
InChIKeyLUABLAQHXYCWSU-BRJRFNKRSA-N
XLogP0.36
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,3-Epoxyheptanal
CID 18606879
3,4-Epoxy-2-pentanone
CID 28429
trans-2,3-Epoxyhexanal
CID 5324180
3-Butyloxirane-2-carbaldehyde
CID 19876973
2,3-Epoxybutyraldehyde
CID 12389186
1-(3-Ethyloxiran-2-yl)ethan-1-one
CID 28430
(2R,3S)-3-propyloxirane-2-carbaldehyde
CID 11094576
trans-2-Acetyl-3-methyloxirane
CID 12295835
(2R,3S)-3-methyloxirane-2-carbaldehyde
CID 12389187
3-Propyloxirane-2-carbaldehyde
CID 13939519
3-Ethyloxirane-2-carbaldehyde
CID 21537140
(2R)-3,3-diethyloxirane-2-carbaldehyde
CID 53927334

Frequently Asked Questions

What is the IUPAC name of (2S)-3-ethyloxirane-2-carbaldehyde?
The IUPAC name of (2S)-3-ethyloxirane-2-carbaldehyde (CID 135005773) is (2S)-3-ethyloxirane-2-carbaldehyde.
What is the SMILES notation for (2S)-3-ethyloxirane-2-carbaldehyde?
The canonical SMILES for (2S)-3-ethyloxirane-2-carbaldehyde is CCC1O[C@@H]1C=O.
What is the InChIKey of (2S)-3-ethyloxirane-2-carbaldehyde?
The InChIKey is LUABLAQHXYCWSU-BRJRFNKRSA-N. The full InChI is InChI=1S/C5H8O2/c1-2-4-5(3-6)7-4/h3-5H,2H2,1H3/t4?,5-/m1/s1.
What are the key properties of (2S)-3-ethyloxirane-2-carbaldehyde?
(2S)-3-ethyloxirane-2-carbaldehyde has a molecular weight of 100.12 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-ethyloxirane-2-carbaldehyde is sourced from PubChem (CID 135005773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).