dimethyl (E)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enedioate

C22H38N2O8 — CID 11762263

IUPACdimethyl (E)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enedioate
SMILESCOC(=O)C(CC/C=C/CCC(NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H38N2O8/c1-21(2,3)31-19(27)23-15(17(25)29-7)13-11-9-10-12-14-16(18(26)30-8)24-20(28)32-22(4,5)6/h9-10,15-16H,11-14H2,1-8H3,(H,23,27)(H,24,28)/b10-9+
InChIKeyCKVNGCMZPZHERJ-MDZDMXLPSA-N
MW458.55 g/mol
LogP3.24
Rot. Bonds10

About dimethyl (E)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enedioate

dimethyl (E)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enedioate (PubChem CID 11762263) has the molecular formula C22H38N2O8 and a molecular weight of 458.55 g/mol. Its IUPAC name is dimethyl (E)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enedioate
PubChem CID11762263
Molecular FormulaC22H38N2O8
Molecular Weight458.55 g/mol
Exact Mass458.26
IUPAC Namedimethyl (E)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enedioate
SMILESCOC(=O)C(CC/C=C/CCC(NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H38N2O8/c1-21(2,3)31-19(27)23-15(17(25)29-7)13-11-9-10-12-14-16(18(26)30-8)24-20(28)32-22(4,5)6/h9-10,15-16H,11-14H2,1-8H3,(H,23,27)(H,24,28)/b10-9+
InChIKeyCKVNGCMZPZHERJ-MDZDMXLPSA-N
XLogP3.24
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enedioate?
The IUPAC name of dimethyl (E)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enedioate (CID 11762263) is dimethyl (E)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enedioate.
What is the SMILES notation for dimethyl (E)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enedioate?
The canonical SMILES for dimethyl (E)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enedioate is COC(=O)C(CC/C=C/CCC(NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of dimethyl (E)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enedioate?
The InChIKey is CKVNGCMZPZHERJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H38N2O8/c1-21(2,3)31-19(27)23-15(17(25)29-7)13-11-9-10-12-14-16(18(26)30-8)24-20(28)32-22(4,5)6/h9-10,15-16H,11-14H2,1-8H3,(H,23,27)(H,24,28)/b10-9+.
What are the key properties of dimethyl (E)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enedioate?
dimethyl (E)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enedioate has a molecular weight of 458.55 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enedioate is sourced from PubChem (CID 11762263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).