[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] (2R)-2,3-dimethylbutanoate

C12H20O4 — CID 163608952

IUPAC[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] (2R)-2,3-dimethylbutanoate
SMILESC=CCOC(=O)[C@H](C)OC(=O)[C@H](C)C(C)C
InChIInChI=1S/C12H20O4/c1-6-7-15-12(14)10(5)16-11(13)9(4)8(2)3/h6,8-10H,1,7H2,2-5H3/t9-,10+/m1/s1
InChIKeyHEGCQZMMQUOMQJ-ZJUUUORDSA-N
MW228.29 g/mol
LogP1.94
Rot. Bonds6

About [(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] (2R)-2,3-dimethylbutanoate

[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] (2R)-2,3-dimethylbutanoate (PubChem CID 163608952) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] (2R)-2,3-dimethylbutanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] (2R)-2,3-dimethylbutanoate
PubChem CID163608952
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] (2R)-2,3-dimethylbutanoate
SMILESC=CCOC(=O)[C@H](C)OC(=O)[C@H](C)C(C)C
InChIInChI=1S/C12H20O4/c1-6-7-15-12(14)10(5)16-11(13)9(4)8(2)3/h6,8-10H,1,7H2,2-5H3/t9-,10+/m1/s1
InChIKeyHEGCQZMMQUOMQJ-ZJUUUORDSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] 2-methylpropanoate
CID 153317793
prop-2-enyl 2-aminopropanoate
CID 91515395
CID 58877383
CID 58877383
prop-2-enyl 2-methylpent-4-enoate
CID 59817388
ethane;propane;prop-2-enyl 2-methylpropanoate
CID 158123161
prop-2-enyl (2S)-3-amino-2-methylpropanoate
CID 59815575
[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride
CID 10877479
prop-2-enyl (2S)-3-methyl-2-nitrosobutanoate
CID 166857606
2-methylpropyl prop-2-enyl carbonate
CID 6420250
bis(prop-2-enyl) 2-hydroxypropanedioate
CID 14329928
1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate
CID 88594722
but-3-yn-2-yl prop-2-enyl carbonate
CID 100927907

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] (2R)-2,3-dimethylbutanoate?
The IUPAC name of [(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] (2R)-2,3-dimethylbutanoate (CID 163608952) is [(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] (2R)-2,3-dimethylbutanoate.
What is the SMILES notation for [(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] (2R)-2,3-dimethylbutanoate?
The canonical SMILES for [(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] (2R)-2,3-dimethylbutanoate is C=CCOC(=O)[C@H](C)OC(=O)[C@H](C)C(C)C.
What is the InChIKey of [(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] (2R)-2,3-dimethylbutanoate?
The InChIKey is HEGCQZMMQUOMQJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-7-15-12(14)10(5)16-11(13)9(4)8(2)3/h6,8-10H,1,7H2,2-5H3/t9-,10+/m1/s1.
What are the key properties of [(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] (2R)-2,3-dimethylbutanoate?
[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] (2R)-2,3-dimethylbutanoate has a molecular weight of 228.29 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] (2R)-2,3-dimethylbutanoate is sourced from PubChem (CID 163608952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).