dimethyl (Z)-5,8-dimethyl-8-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate

C25H37NO6 — CID 171079713

IUPACdimethyl (Z)-5,8-dimethyl-8-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate
SMILESCOC(=O)/C(=C/CC(C)CCC(C)(C(=O)OC)c1cccc(C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H37NO6/c1-17(12-13-20(21(27)30-7)26-23(29)32-24(3,4)5)14-15-25(6,22(28)31-8)19-11-9-10-18(2)16-19/h9-11,13,16-17H,12,14-15H2,1-8H3,(H,26,29)/b20-13-
InChIKeyAIROXSIJMGKLMN-MOSHPQCFSA-N
MW447.57 g/mol
LogP4.81
Rot. Bonds9

About dimethyl (Z)-5,8-dimethyl-8-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate

dimethyl (Z)-5,8-dimethyl-8-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate (PubChem CID 171079713) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is dimethyl (Z)-5,8-dimethyl-8-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-5,8-dimethyl-8-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate
PubChem CID171079713
Molecular FormulaC25H37NO6
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Namedimethyl (Z)-5,8-dimethyl-8-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate
SMILESCOC(=O)/C(=C/CC(C)CCC(C)(C(=O)OC)c1cccc(C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H37NO6/c1-17(12-13-20(21(27)30-7)26-23(29)32-24(3,4)5)14-15-25(6,22(28)31-8)19-11-9-10-18(2)16-19/h9-11,13,16-17H,12,14-15H2,1-8H3,(H,26,29)/b20-13-
InChIKeyAIROXSIJMGKLMN-MOSHPQCFSA-N
XLogP4.81
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-5,8-dimethyl-8-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate?
The IUPAC name of dimethyl (Z)-5,8-dimethyl-8-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate (CID 171079713) is dimethyl (Z)-5,8-dimethyl-8-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate.
What is the SMILES notation for dimethyl (Z)-5,8-dimethyl-8-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate?
The canonical SMILES for dimethyl (Z)-5,8-dimethyl-8-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate is COC(=O)/C(=C/CC(C)CCC(C)(C(=O)OC)c1cccc(C)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of dimethyl (Z)-5,8-dimethyl-8-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate?
The InChIKey is AIROXSIJMGKLMN-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H37NO6/c1-17(12-13-20(21(27)30-7)26-23(29)32-24(3,4)5)14-15-25(6,22(28)31-8)19-11-9-10-18(2)16-19/h9-11,13,16-17H,12,14-15H2,1-8H3,(H,26,29)/b20-13-.
What are the key properties of dimethyl (Z)-5,8-dimethyl-8-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate?
dimethyl (Z)-5,8-dimethyl-8-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate has a molecular weight of 447.57 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-5,8-dimethyl-8-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate is sourced from PubChem (CID 171079713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).