dimethyl 2-(oxiran-2-ylmethyl)-2-(3-phenylprop-2-ynyl)propanedioate

C17H18O5 — CID 53483376

IUPACdimethyl 2-(oxiran-2-ylmethyl)-2-(3-phenylprop-2-ynyl)propanedioate
SMILESCOC(=O)C(CC#Cc1ccccc1)(CC1CO1)C(=O)OC
InChIInChI=1S/C17H18O5/c1-20-15(18)17(16(19)21-2,11-14-12-22-14)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14H,10-12H2,1-2H3
InChIKeyIEDGJIWOZZQFIG-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.55
Rot. Bonds5

About dimethyl 2-(oxiran-2-ylmethyl)-2-(3-phenylprop-2-ynyl)propanedioate

dimethyl 2-(oxiran-2-ylmethyl)-2-(3-phenylprop-2-ynyl)propanedioate (PubChem CID 53483376) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is dimethyl 2-(oxiran-2-ylmethyl)-2-(3-phenylprop-2-ynyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(oxiran-2-ylmethyl)-2-(3-phenylprop-2-ynyl)propanedioate
PubChem CID53483376
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Namedimethyl 2-(oxiran-2-ylmethyl)-2-(3-phenylprop-2-ynyl)propanedioate
SMILESCOC(=O)C(CC#Cc1ccccc1)(CC1CO1)C(=O)OC
InChIInChI=1S/C17H18O5/c1-20-15(18)17(16(19)21-2,11-14-12-22-14)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14H,10-12H2,1-2H3
InChIKeyIEDGJIWOZZQFIG-UHFFFAOYSA-N
XLogP1.55
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(oxiran-2-ylmethyl)-2-(3-phenylprop-2-ynyl)propanedioate?
The IUPAC name of dimethyl 2-(oxiran-2-ylmethyl)-2-(3-phenylprop-2-ynyl)propanedioate (CID 53483376) is dimethyl 2-(oxiran-2-ylmethyl)-2-(3-phenylprop-2-ynyl)propanedioate.
What is the SMILES notation for dimethyl 2-(oxiran-2-ylmethyl)-2-(3-phenylprop-2-ynyl)propanedioate?
The canonical SMILES for dimethyl 2-(oxiran-2-ylmethyl)-2-(3-phenylprop-2-ynyl)propanedioate is COC(=O)C(CC#Cc1ccccc1)(CC1CO1)C(=O)OC.
What is the InChIKey of dimethyl 2-(oxiran-2-ylmethyl)-2-(3-phenylprop-2-ynyl)propanedioate?
The InChIKey is IEDGJIWOZZQFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-20-15(18)17(16(19)21-2,11-14-12-22-14)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14H,10-12H2,1-2H3.
What are the key properties of dimethyl 2-(oxiran-2-ylmethyl)-2-(3-phenylprop-2-ynyl)propanedioate?
dimethyl 2-(oxiran-2-ylmethyl)-2-(3-phenylprop-2-ynyl)propanedioate has a molecular weight of 302.33 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(oxiran-2-ylmethyl)-2-(3-phenylprop-2-ynyl)propanedioate is sourced from PubChem (CID 53483376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).