methyl (2R,3S)-2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate

C9H12O3 — CID 139247377

IUPACmethyl (2R,3S)-2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate
SMILESC=C[C@@]1(C(=O)OC)O[C@@]1(C)C=C
InChIInChI=1S/C9H12O3/c1-5-8(3)9(6-2,12-8)7(10)11-4/h5-6H,1-2H2,3-4H3/t8-,9-/m0/s1
InChIKeyVFALDLRLHPJNAT-IUCAKERBSA-N
MW168.19 g/mol
LogP1.06
Rot. Bonds3

About methyl (2R,3S)-2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate

methyl (2R,3S)-2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate (PubChem CID 139247377) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl (2R,3S)-2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate
PubChem CID139247377
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl (2R,3S)-2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate
SMILESC=C[C@@]1(C(=O)OC)O[C@@]1(C)C=C
InChIInChI=1S/C9H12O3/c1-5-8(3)9(6-2,12-8)7(10)11-4/h5-6H,1-2H2,3-4H3/t8-,9-/m0/s1
InChIKeyVFALDLRLHPJNAT-IUCAKERBSA-N
XLogP1.06
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 131243860
Methyl 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488875
Methyl 2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate
CID 134995964
methyl (2R,3S)-2,3-bis(ethenyl)-3-methoxyoxirane-2-carboxylate
CID 139247375
Ethyl 2-prop-2-enyloxirane-2-carboxylate
CID 19424513
Methyl 3,3-bis(ethenyl)oxirane-2-carboxylate
CID 22975835
Prop-2-enyl 2,3-dimethyloxirane-2-carboxylate
CID 54065278
tert-butyl 3-methyl-2-[(Z)-prop-1-enyl]oxirane-2-carboxylate
CID 88918194
Methyl 2-methyl-3-prop-1-enyloxirane-2-carboxylate
CID 131849781
Methyl 3-ethenyloxirane-2-carboxylate
CID 132070679
Ethyl 2-methyl-3-prop-1-enyloxirane-2-carboxylate
CID 139683069
Ethyl 3-but-1-enyl-2-methyloxirane-2-carboxylate
CID 139683071

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate (CID 139247377) is methyl (2R,3S)-2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate is C=C[C@@]1(C(=O)OC)O[C@@]1(C)C=C.
What is the InChIKey of methyl (2R,3S)-2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate?
The InChIKey is VFALDLRLHPJNAT-IUCAKERBSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-8(3)9(6-2,12-8)7(10)11-4/h5-6H,1-2H2,3-4H3/t8-,9-/m0/s1.
What are the key properties of methyl (2R,3S)-2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate?
methyl (2R,3S)-2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate is sourced from PubChem (CID 139247377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).