methyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate

C11H20O3 — CID 79298434

IUPACmethyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate
SMILESCCCC1(C)OC1(C(=O)OC)C(C)C
InChIInChI=1S/C11H20O3/c1-6-7-10(4)11(14-10,8(2)3)9(12)13-5/h8H,6-7H2,1-5H3
InChIKeyMYXGWZSCTJUOGE-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.14
Rot. Bonds4

About methyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate

methyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate (PubChem CID 79298434) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate
PubChem CID79298434
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namemethyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate
SMILESCCCC1(C)OC1(C(=O)OC)C(C)C
InChIInChI=1S/C11H20O3/c1-6-7-10(4)11(14-10,8(2)3)9(12)13-5/h8H,6-7H2,1-5H3
InChIKeyMYXGWZSCTJUOGE-UHFFFAOYSA-N
XLogP2.14
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate?
The IUPAC name of methyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate (CID 79298434) is methyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate?
The canonical SMILES for methyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate is CCCC1(C)OC1(C(=O)OC)C(C)C.
What is the InChIKey of methyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate?
The InChIKey is MYXGWZSCTJUOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-6-7-10(4)11(14-10,8(2)3)9(12)13-5/h8H,6-7H2,1-5H3.
What are the key properties of methyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate?
methyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate has a molecular weight of 200.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate is sourced from PubChem (CID 79298434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).