tert-butyl 3-methyl-2-[(Z)-prop-1-enyl]oxirane-2-carboxylate

C11H18O3 — CID 88918194

IUPACtert-butyl 3-methyl-2-[(Z)-prop-1-enyl]oxirane-2-carboxylate
SMILESC/C=C\C1(C(=O)OC(C)(C)C)OC1C
InChIInChI=1S/C11H18O3/c1-6-7-11(8(2)13-11)9(12)14-10(3,4)5/h6-8H,1-5H3/b7-6-
InChIKeyXIOGECJFVZQCCK-SREVYHEPSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds2

About tert-butyl 3-methyl-2-[(Z)-prop-1-enyl]oxirane-2-carboxylate

tert-butyl 3-methyl-2-[(Z)-prop-1-enyl]oxirane-2-carboxylate (PubChem CID 88918194) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-[(Z)-prop-1-enyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-[(Z)-prop-1-enyl]oxirane-2-carboxylate
PubChem CID88918194
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nametert-butyl 3-methyl-2-[(Z)-prop-1-enyl]oxirane-2-carboxylate
SMILESC/C=C\C1(C(=O)OC(C)(C)C)OC1C
InChIInChI=1S/C11H18O3/c1-6-7-11(8(2)13-11)9(12)14-10(3,4)5/h6-8H,1-5H3/b7-6-
InChIKeyXIOGECJFVZQCCK-SREVYHEPSA-N
XLogP2.06
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-[(Z)-prop-1-enyl]oxirane-2-carboxylate?
The IUPAC name of tert-butyl 3-methyl-2-[(Z)-prop-1-enyl]oxirane-2-carboxylate (CID 88918194) is tert-butyl 3-methyl-2-[(Z)-prop-1-enyl]oxirane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-2-[(Z)-prop-1-enyl]oxirane-2-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-2-[(Z)-prop-1-enyl]oxirane-2-carboxylate is C/C=C\C1(C(=O)OC(C)(C)C)OC1C.
What is the InChIKey of tert-butyl 3-methyl-2-[(Z)-prop-1-enyl]oxirane-2-carboxylate?
The InChIKey is XIOGECJFVZQCCK-SREVYHEPSA-N. The full InChI is InChI=1S/C11H18O3/c1-6-7-11(8(2)13-11)9(12)14-10(3,4)5/h6-8H,1-5H3/b7-6-.
What are the key properties of tert-butyl 3-methyl-2-[(Z)-prop-1-enyl]oxirane-2-carboxylate?
tert-butyl 3-methyl-2-[(Z)-prop-1-enyl]oxirane-2-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-[(Z)-prop-1-enyl]oxirane-2-carboxylate is sourced from PubChem (CID 88918194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).