ethyl 2-methyl-3-prop-1-enyloxirane-2-carboxylate

C9H14O3 — CID 139683069

IUPACethyl 2-methyl-3-prop-1-enyloxirane-2-carboxylate
SMILESCC=CC1OC1(C)C(=O)OCC
InChIInChI=1S/C9H14O3/c1-4-6-7-9(3,12-7)8(10)11-5-2/h4,6-7H,5H2,1-3H3
InChIKeyVLHSWSNZNPSSPZ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds3

About ethyl 2-methyl-3-prop-1-enyloxirane-2-carboxylate

ethyl 2-methyl-3-prop-1-enyloxirane-2-carboxylate (PubChem CID 139683069) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 2-methyl-3-prop-1-enyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-3-prop-1-enyloxirane-2-carboxylate
PubChem CID139683069
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 2-methyl-3-prop-1-enyloxirane-2-carboxylate
SMILESCC=CC1OC1(C)C(=O)OCC
InChIInChI=1S/C9H14O3/c1-4-6-7-9(3,12-7)8(10)11-5-2/h4,6-7H,5H2,1-3H3
InChIKeyVLHSWSNZNPSSPZ-UHFFFAOYSA-N
XLogP1.28
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
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 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 131243860
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-prop-1-enyloxirane-2-carboxylate?
The IUPAC name of ethyl 2-methyl-3-prop-1-enyloxirane-2-carboxylate (CID 139683069) is ethyl 2-methyl-3-prop-1-enyloxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-methyl-3-prop-1-enyloxirane-2-carboxylate?
The canonical SMILES for ethyl 2-methyl-3-prop-1-enyloxirane-2-carboxylate is CC=CC1OC1(C)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-3-prop-1-enyloxirane-2-carboxylate?
The InChIKey is VLHSWSNZNPSSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-6-7-9(3,12-7)8(10)11-5-2/h4,6-7H,5H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-prop-1-enyloxirane-2-carboxylate?
ethyl 2-methyl-3-prop-1-enyloxirane-2-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-prop-1-enyloxirane-2-carboxylate is sourced from PubChem (CID 139683069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).