bis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate

C16H18O6 — CID 142714032

IUPACbis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate
SMILESCC(OC(=O)c1ccc(C(=O)OC(C)C2CO2)cc1)C1CO1
InChIInChI=1S/C16H18O6/c1-9(13-7-19-13)21-15(17)11-3-5-12(6-4-11)16(18)22-10(2)14-8-20-14/h3-6,9-10,13-14H,7-8H2,1-2H3
InChIKeyRWFBIWJUDHXSHX-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.57
Rot. Bonds6

About bis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate

bis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate (PubChem CID 142714032) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is bis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate
PubChem CID142714032
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Namebis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate
SMILESCC(OC(=O)c1ccc(C(=O)OC(C)C2CO2)cc1)C1CO1
InChIInChI=1S/C16H18O6/c1-9(13-7-19-13)21-15(17)11-3-5-12(6-4-11)16(18)22-10(2)14-8-20-14/h3-6,9-10,13-14H,7-8H2,1-2H3
InChIKeyRWFBIWJUDHXSHX-UHFFFAOYSA-N
XLogP1.57
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(oxiran-2-yl)ethoxy]-2-oxoacetic acid
CID 151015738
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
bis[bis(2-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate
CID 138679196
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
[(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate
CID 135903539
propan-2-yl 4-acetylbenzoate
CID 10878303
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
CID 24671569
bis(propan-2-yl 4-hydroxybenzoate);zinc
CID 122130630
zinc propan-2-yl 4-hydroxybenzoate
CID 54602710
propan-2-yl 4-carbonochloridoylbenzoate
CID 91331513
propan-2-yl 4-(4-propan-2-yloxycarbonylphenoxy)benzoate
CID 142863752

Frequently Asked Questions

What is the IUPAC name of bis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate (CID 142714032) is bis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate is CC(OC(=O)c1ccc(C(=O)OC(C)C2CO2)cc1)C1CO1.
What is the InChIKey of bis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate?
The InChIKey is RWFBIWJUDHXSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-9(13-7-19-13)21-15(17)11-3-5-12(6-4-11)16(18)22-10(2)14-8-20-14/h3-6,9-10,13-14H,7-8H2,1-2H3.
What are the key properties of bis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate?
bis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate has a molecular weight of 306.31 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 142714032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).