methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate

C8H12O3 — CID 131243860

IUPACmethyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
SMILESC/C=C/C1OC1(C)C(=O)OC
InChIInChI=1S/C8H12O3/c1-4-5-6-8(2,11-6)7(9)10-3/h4-6H,1-3H3/b5-4+
InChIKeyCPRCYOXUAYWAPL-SNAWJCMRSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds2

About methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate

methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate (PubChem CID 131243860) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
PubChem CID131243860
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
SMILESC/C=C/C1OC1(C)C(=O)OC
InChIInChI=1S/C8H12O3/c1-4-5-6-8(2,11-6)7(9)10-3/h4-6H,1-3H3/b5-4+
InChIKeyCPRCYOXUAYWAPL-SNAWJCMRSA-N
XLogP0.89
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
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 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414263
ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 10820809
Tert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488874
Diethyl 3,6-dihydro-2H-pyran-2,2-dicarboxylate
CID 556968
Methyl 6-deuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414264
Methyl 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488875
Methyl 4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488876
Diethyl 4,5-epoxy-2-hexenedioate
CID 129803461
Ethyl 2,3-epoxy-6-oxo-4-heptenoate
CID 129803618
Methyl 2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate
CID 134995964
Methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 134996809
methyl (2R,3S)-2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate
CID 139247377

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate?
The IUPAC name of methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate (CID 131243860) is methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate?
The canonical SMILES for methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate is C/C=C/C1OC1(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate?
The InChIKey is CPRCYOXUAYWAPL-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-5-6-8(2,11-6)7(9)10-3/h4-6H,1-3H3/b5-4+.
What are the key properties of methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate?
methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate has a molecular weight of 156.18 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate is sourced from PubChem (CID 131243860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).