bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate

C39H63NO10 — CID 10941543

IUPACbis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)Nc1cc(C(=O)OCCCCCCCCOC2CCCCO2)cc(C(=O)OCCCCCCCCOC2CCCCO2)c1
InChIInChI=1S/C39H63NO10/c1-39(2,3)50-38(43)40-33-29-31(36(41)48-26-16-10-6-4-8-14-22-44-34-20-12-18-24-46-34)28-32(30-33)37(42)49-27-17-11-7-5-9-15-23-45-35-21-13-19-25-47-35/h28-30,34-35H,4-27H2,1-3H3,(H,40,43)
InChIKeyRKTFELGXWUGXKY-UHFFFAOYSA-N
MW705.93 g/mol
LogP9.11
Rot. Bonds23

About bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate

bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate (PubChem CID 10941543) has the molecular formula C39H63NO10 and a molecular weight of 705.93 g/mol. Its IUPAC name is bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate
PubChem CID10941543
Molecular FormulaC39H63NO10
Molecular Weight705.93 g/mol
Exact Mass705.45
IUPAC Namebis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)Nc1cc(C(=O)OCCCCCCCCOC2CCCCO2)cc(C(=O)OCCCCCCCCOC2CCCCO2)c1
InChIInChI=1S/C39H63NO10/c1-39(2,3)50-38(43)40-33-29-31(36(41)48-26-16-10-6-4-8-14-22-44-34-20-12-18-24-46-34)28-32(30-33)37(42)49-27-17-11-7-5-9-15-23-45-35-21-13-19-25-47-35/h28-30,34-35H,4-27H2,1-3H3,(H,40,43)
InChIKeyRKTFELGXWUGXKY-UHFFFAOYSA-N
XLogP9.11
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.93
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate?
The IUPAC name of bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate (CID 10941543) is bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate is CC(C)(C)OC(=O)Nc1cc(C(=O)OCCCCCCCCOC2CCCCO2)cc(C(=O)OCCCCCCCCOC2CCCCO2)c1.
What is the InChIKey of bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate?
The InChIKey is RKTFELGXWUGXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63NO10/c1-39(2,3)50-38(43)40-33-29-31(36(41)48-26-16-10-6-4-8-14-22-44-34-20-12-18-24-46-34)28-32(30-33)37(42)49-27-17-11-7-5-9-15-23-45-35-21-13-19-25-47-35/h28-30,34-35H,4-27H2,1-3H3,(H,40,43).
What are the key properties of bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate?
bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate has a molecular weight of 705.93 g/mol, XLogP of 9.11, 23 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 10941543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).