1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate

C15H16O5 — CID 165037318

IUPAC1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
SMILESO=C(OCC1CC1)c1cccc(C(=O)OCC2CO2)c1
InChIInChI=1S/C15H16O5/c16-14(19-7-10-4-5-10)11-2-1-3-12(6-11)15(17)20-9-13-8-18-13/h1-3,6,10,13H,4-5,7-9H2
InChIKeyPMYKIYIBGPBOBD-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.81
Rot. Bonds6

About 1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate

1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate (PubChem CID 165037318) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
PubChem CID165037318
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
SMILESO=C(OCC1CC1)c1cccc(C(=O)OCC2CO2)c1
InChIInChI=1S/C15H16O5/c16-14(19-7-10-4-5-10)11-2-1-3-12(6-11)15(17)20-9-13-8-18-13/h1-3,6,10,13H,4-5,7-9H2
InChIKeyPMYKIYIBGPBOBD-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-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 129194834
1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate
CID 161259283
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
cyclopropylmethyl 4-(oxiran-2-ylmethoxy)benzoate
CID 159138590
2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405
tris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate
CID 134476833
[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate
CID 59172646
oxan-4-ylmethyl 3-(aminomethyl)benzoate
CID 62384374
oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate
CID 56615855
bis(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 2,5-dimethylbenzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 4,6-dimethylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 5-methylbenzene-1,3-dicarboxylate
CID 163503642
bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate
CID 54489538

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate (CID 165037318) is 1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate is O=C(OCC1CC1)c1cccc(C(=O)OCC2CO2)c1.
What is the InChIKey of 1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate?
The InChIKey is PMYKIYIBGPBOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c16-14(19-7-10-4-5-10)11-2-1-3-12(6-11)15(17)20-9-13-8-18-13/h1-3,6,10,13H,4-5,7-9H2.
What are the key properties of 1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate?
1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-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) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 165037318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).