methyl 3-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate

C16H22O3 — CID 79299180

IUPACmethyl 3-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate
SMILESCOC(=O)C1(C(C)C)OC1(c1ccccc1)C(C)C
InChIInChI=1S/C16H22O3/c1-11(2)15(13-9-7-6-8-10-13)16(19-15,12(3)4)14(17)18-5/h6-12H,1-5H3
InChIKeyJDCFEZLAVZZBFC-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.14
Rot. Bonds4

About methyl 3-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate

methyl 3-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate (PubChem CID 79299180) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 3-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate
PubChem CID79299180
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl 3-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate
SMILESCOC(=O)C1(C(C)C)OC1(c1ccccc1)C(C)C
InChIInChI=1S/C16H22O3/c1-11(2)15(13-9-7-6-8-10-13)16(19-15,12(3)4)14(17)18-5/h6-12H,1-5H3
InChIKeyJDCFEZLAVZZBFC-UHFFFAOYSA-N
XLogP3.14
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.14
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-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate?
The IUPAC name of methyl 3-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate (CID 79299180) is methyl 3-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate.
What is the SMILES notation for methyl 3-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate?
The canonical SMILES for methyl 3-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate is COC(=O)C1(C(C)C)OC1(c1ccccc1)C(C)C.
What is the InChIKey of methyl 3-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate?
The InChIKey is JDCFEZLAVZZBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-11(2)15(13-9-7-6-8-10-13)16(19-15,12(3)4)14(17)18-5/h6-12H,1-5H3.
What are the key properties of methyl 3-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate?
methyl 3-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate is sourced from PubChem (CID 79299180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).