ethyl 3-but-1-enyl-2-methyloxirane-2-carboxylate

C10H16O3 — CID 139683071

IUPACethyl 3-but-1-enyl-2-methyloxirane-2-carboxylate
SMILESCCC=CC1OC1(C)C(=O)OCC
InChIInChI=1S/C10H16O3/c1-4-6-7-8-10(3,13-8)9(11)12-5-2/h6-8H,4-5H2,1-3H3
InChIKeyDLTQLJOUETYVNU-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.67
Rot. Bonds4

About ethyl 3-but-1-enyl-2-methyloxirane-2-carboxylate

ethyl 3-but-1-enyl-2-methyloxirane-2-carboxylate (PubChem CID 139683071) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl 3-but-1-enyl-2-methyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-but-1-enyl-2-methyloxirane-2-carboxylate
PubChem CID139683071
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl 3-but-1-enyl-2-methyloxirane-2-carboxylate
SMILESCCC=CC1OC1(C)C(=O)OCC
InChIInChI=1S/C10H16O3/c1-4-6-7-8-10(3,13-8)9(11)12-5-2/h6-8H,4-5H2,1-3H3
InChIKeyDLTQLJOUETYVNU-UHFFFAOYSA-N
XLogP1.67
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.67
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
[(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate
CID 25210041
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-but-1-enyl-2-methyloxirane-2-carboxylate?
The IUPAC name of ethyl 3-but-1-enyl-2-methyloxirane-2-carboxylate (CID 139683071) is ethyl 3-but-1-enyl-2-methyloxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-but-1-enyl-2-methyloxirane-2-carboxylate?
The canonical SMILES for ethyl 3-but-1-enyl-2-methyloxirane-2-carboxylate is CCC=CC1OC1(C)C(=O)OCC.
What is the InChIKey of ethyl 3-but-1-enyl-2-methyloxirane-2-carboxylate?
The InChIKey is DLTQLJOUETYVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-6-7-8-10(3,13-8)9(11)12-5-2/h6-8H,4-5H2,1-3H3.
What are the key properties of ethyl 3-but-1-enyl-2-methyloxirane-2-carboxylate?
ethyl 3-but-1-enyl-2-methyloxirane-2-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-but-1-enyl-2-methyloxirane-2-carboxylate is sourced from PubChem (CID 139683071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).