1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate

C15H16O5 — CID 165037317

IUPAC1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
SMILESO=C(OCC1CC1)c1ccc(C(=O)OCC2CO2)cc1
InChIInChI=1S/C15H16O5/c16-14(19-7-10-1-2-10)11-3-5-12(6-4-11)15(17)20-9-13-8-18-13/h3-6,10,13H,1-2,7-9H2
InChIKeyFXETXBSLQOIDEN-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.81
Rot. Bonds6

About 1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate

1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate (PubChem CID 165037317) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
PubChem CID165037317
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
SMILESO=C(OCC1CC1)c1ccc(C(=O)OCC2CO2)cc1
InChIInChI=1S/C15H16O5/c16-14(19-7-10-1-2-10)11-3-5-12(6-4-11)15(17)20-9-13-8-18-13/h3-6,10,13H,1-2,7-9H2
InChIKeyFXETXBSLQOIDEN-UHFFFAOYSA-N
XLogP1.81
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate
CID 161259283
cyclopropylmethyl 4-(oxiran-2-ylmethoxy)benzoate
CID 159138590
1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 165037318
oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate
CID 56615855
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 155453397
oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate
CID 162487974
[4-[(4-fluorobenzoyl)oxymethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 59172643
2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405
oxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate
CID 143687856
[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate
CID 59950478
oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate (CID 165037317) is 1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate is O=C(OCC1CC1)c1ccc(C(=O)OCC2CO2)cc1.
What is the InChIKey of 1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate?
The InChIKey is FXETXBSLQOIDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c16-14(19-7-10-1-2-10)11-3-5-12(6-4-11)15(17)20-9-13-8-18-13/h3-6,10,13H,1-2,7-9H2.
What are the key properties of 1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate?
1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate has a molecular weight of 276.29 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 165037317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).