ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)oxirane-2-carboxylate

C13H17O4P — CID 58660754

IUPACethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1c1cc(C)cc(C)c1OP
InChIInChI=1S/C13H17O4P/c1-4-15-13(14)12-11(16-12)9-6-7(2)5-8(3)10(9)17-18/h5-6,11-12H,4,18H2,1-3H3
InChIKeyNVPBMLQZLVPLIE-UHFFFAOYSA-N
MW268.25 g/mol
LogP2.48
Rot. Bonds4

About ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)oxirane-2-carboxylate

ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)oxirane-2-carboxylate (PubChem CID 58660754) has the molecular formula C13H17O4P and a molecular weight of 268.25 g/mol. Its IUPAC name is ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)oxirane-2-carboxylate
PubChem CID58660754
Molecular FormulaC13H17O4P
Molecular Weight268.25 g/mol
Exact Mass268.09
IUPAC Nameethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1c1cc(C)cc(C)c1OP
InChIInChI=1S/C13H17O4P/c1-4-15-13(14)12-11(16-12)9-6-7(2)5-8(3)10(9)17-18/h5-6,11-12H,4,18H2,1-3H3
InChIKeyNVPBMLQZLVPLIE-UHFFFAOYSA-N
XLogP2.48
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)oxirane-2-carboxylate?
The IUPAC name of ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)oxirane-2-carboxylate (CID 58660754) is ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)oxirane-2-carboxylate is CCOC(=O)C1OC1c1cc(C)cc(C)c1OP.
What is the InChIKey of ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)oxirane-2-carboxylate?
The InChIKey is NVPBMLQZLVPLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O4P/c1-4-15-13(14)12-11(16-12)9-6-7(2)5-8(3)10(9)17-18/h5-6,11-12H,4,18H2,1-3H3.
What are the key properties of ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)oxirane-2-carboxylate?
ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)oxirane-2-carboxylate has a molecular weight of 268.25 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 58660754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).