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

C14H16O6 — CID 129194834

IUPAC1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
SMILESO=C(OCCCO)c1cccc(C(=O)OCC2CO2)c1
InChIInChI=1S/C14H16O6/c15-5-2-6-18-13(16)10-3-1-4-11(7-10)14(17)20-9-12-8-19-12/h1,3-4,7,12,15H,2,5-6,8-9H2
InChIKeyGANBZOBHLLFJDZ-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.78
Rot. Bonds7

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

1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate (PubChem CID 129194834) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
PubChem CID129194834
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
SMILESO=C(OCCCO)c1cccc(C(=O)OCC2CO2)c1
InChIInChI=1S/C14H16O6/c15-5-2-6-18-13(16)10-3-1-4-11(7-10)14(17)20-9-12-8-19-12/h1,3-4,7,12,15H,2,5-6,8-9H2
InChIKeyGANBZOBHLLFJDZ-UHFFFAOYSA-N
XLogP0.78
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 165037318
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
1-O-[8-[3,6-diheptyl-2-[10-[3-(oxiran-2-ylmethoxycarbonyl)phenyl]-10-oxodecyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 59821408
1-O-(3-hydroxypropyl) 2-O-(oxiran-2-ylmethyl) oxalate
CID 129215406
2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405
3-(6-hydroxyhexoxycarbonyl)benzoate
CID 19593974
2-(oxiran-2-ylmethoxy)ethyl benzoate
CID 13013250
tris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate
CID 134476833
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate
CID 170190930
bis(3-chloropropyl) benzene-1,3-dicarboxylate
CID 101326811
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate (CID 129194834) is 1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate is O=C(OCCCO)c1cccc(C(=O)OCC2CO2)c1.
What is the InChIKey of 1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate?
The InChIKey is GANBZOBHLLFJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c15-5-2-6-18-13(16)10-3-1-4-11(7-10)14(17)20-9-12-8-19-12/h1,3-4,7,12,15H,2,5-6,8-9H2.
What are the key properties of 1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate?
1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate has a molecular weight of 280.28 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 129194834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).