methyl 3-(4-methoxy-3-methylphenyl)oxirane-2-carboxylate

C12H14O4 — CID 121012481

IUPACmethyl 3-(4-methoxy-3-methylphenyl)oxirane-2-carboxylate
SMILESCOC(=O)C1OC1c1ccc(OC)c(C)c1
InChIInChI=1S/C12H14O4/c1-7-6-8(4-5-9(7)14-2)10-11(16-10)12(13)15-3/h4-6,10-11H,1-3H3
InChIKeyZEWSKVDPNYTTCM-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.62
Rot. Bonds3

About methyl 3-(4-methoxy-3-methylphenyl)oxirane-2-carboxylate

methyl 3-(4-methoxy-3-methylphenyl)oxirane-2-carboxylate (PubChem CID 121012481) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 3-(4-methoxy-3-methylphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methoxy-3-methylphenyl)oxirane-2-carboxylate
PubChem CID121012481
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 3-(4-methoxy-3-methylphenyl)oxirane-2-carboxylate
SMILESCOC(=O)C1OC1c1ccc(OC)c(C)c1
InChIInChI=1S/C12H14O4/c1-7-6-8(4-5-9(7)14-2)10-11(16-10)12(13)15-3/h4-6,10-11H,1-3H3
InChIKeyZEWSKVDPNYTTCM-UHFFFAOYSA-N
XLogP1.62
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-methoxy-3-methylphenyl)oxirane-2-carboxylate?
The IUPAC name of methyl 3-(4-methoxy-3-methylphenyl)oxirane-2-carboxylate (CID 121012481) is methyl 3-(4-methoxy-3-methylphenyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl 3-(4-methoxy-3-methylphenyl)oxirane-2-carboxylate?
The canonical SMILES for methyl 3-(4-methoxy-3-methylphenyl)oxirane-2-carboxylate is COC(=O)C1OC1c1ccc(OC)c(C)c1.
What is the InChIKey of methyl 3-(4-methoxy-3-methylphenyl)oxirane-2-carboxylate?
The InChIKey is ZEWSKVDPNYTTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-7-6-8(4-5-9(7)14-2)10-11(16-10)12(13)15-3/h4-6,10-11H,1-3H3.
What are the key properties of methyl 3-(4-methoxy-3-methylphenyl)oxirane-2-carboxylate?
methyl 3-(4-methoxy-3-methylphenyl)oxirane-2-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxy-3-methylphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 121012481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).