(2S,3S)-3-ethyl-2-methyloxirane-2-carbaldehyde

C6H10O2 — CID 131011210

IUPAC(2S,3S)-3-ethyl-2-methyloxirane-2-carbaldehyde
SMILESCC[C@@H]1O[C@]1(C)C=O
InChIInChI=1S/C6H10O2/c1-3-5-6(2,4-7)8-5/h4-5H,3H2,1-2H3/t5-,6+/m0/s1
InChIKeyUTAQGWLGKIDJKG-NTSWFWBYSA-N
MW114.14 g/mol
LogP0.75
Rot. Bonds2

About (2S,3S)-3-ethyl-2-methyloxirane-2-carbaldehyde

(2S,3S)-3-ethyl-2-methyloxirane-2-carbaldehyde (PubChem CID 131011210) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is (2S,3S)-3-ethyl-2-methyloxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S)-3-ethyl-2-methyloxirane-2-carbaldehyde
PubChem CID131011210
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name(2S,3S)-3-ethyl-2-methyloxirane-2-carbaldehyde
SMILESCC[C@@H]1O[C@]1(C)C=O
InChIInChI=1S/C6H10O2/c1-3-5-6(2,4-7)8-5/h4-5H,3H2,1-2H3/t5-,6+/m0/s1
InChIKeyUTAQGWLGKIDJKG-NTSWFWBYSA-N
XLogP0.75
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 50.75
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

1-(3,3-Dimethyl-2-oxiranyl)ethanone
CID 20558
3,3-Dimethyloxirane-2-carbaldehyde
CID 12872197
(2S)-3,3-dimethyloxirane-2-carbaldehyde
CID 11446295
1-(2,3-Dimethyloxiranyl)ethanone
CID 12231415
1-[3-(Propan-2-yl)oxiran-2-yl]ethan-1-one
CID 12408076
(2R)-3,3-dimethyloxirane-2-carbaldehyde
CID 12872198
2,3-Dimethyl-2,3-epoxypropanal
CID 13996773
3-Ethyloxirane-2-carbaldehyde
CID 21537140
(2R)-3,3-diethyloxirane-2-carbaldehyde
CID 53927334
3,3-Diethyloxirane-2-carbaldehyde
CID 23045407
1-[(2R)-3,3-dimethyloxiran-2-yl]ethanone
CID 12231414
2,3t-Dimethyl-2r-acetyloxirane
CID 12231417

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-ethyl-2-methyloxirane-2-carbaldehyde?
The IUPAC name of (2S,3S)-3-ethyl-2-methyloxirane-2-carbaldehyde (CID 131011210) is (2S,3S)-3-ethyl-2-methyloxirane-2-carbaldehyde.
What is the SMILES notation for (2S,3S)-3-ethyl-2-methyloxirane-2-carbaldehyde?
The canonical SMILES for (2S,3S)-3-ethyl-2-methyloxirane-2-carbaldehyde is CC[C@@H]1O[C@]1(C)C=O.
What is the InChIKey of (2S,3S)-3-ethyl-2-methyloxirane-2-carbaldehyde?
The InChIKey is UTAQGWLGKIDJKG-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H10O2/c1-3-5-6(2,4-7)8-5/h4-5H,3H2,1-2H3/t5-,6+/m0/s1.
What are the key properties of (2S,3S)-3-ethyl-2-methyloxirane-2-carbaldehyde?
(2S,3S)-3-ethyl-2-methyloxirane-2-carbaldehyde has a molecular weight of 114.14 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-ethyl-2-methyloxirane-2-carbaldehyde is sourced from PubChem (CID 131011210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).