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

C24H34INO6 — CID 171078954

IUPACdimethyl (Z)-8-(3-iodophenyl)-5,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate
SMILESCOC(=O)/C(=C/CC(C)CCC(C)(C(=O)OC)c1cccc(I)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H34INO6/c1-16(11-12-19(20(27)30-6)26-22(29)32-23(2,3)4)13-14-24(5,21(28)31-7)17-9-8-10-18(25)15-17/h8-10,12,15-16H,11,13-14H2,1-7H3,(H,26,29)/b19-12-
InChIKeyCXBRAMUGYYQTMI-UNOMPAQXSA-N
MW559.44 g/mol
LogP5.11
Rot. Bonds9

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

dimethyl (Z)-8-(3-iodophenyl)-5,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate (PubChem CID 171078954) has the molecular formula C24H34INO6 and a molecular weight of 559.44 g/mol. Its IUPAC name is dimethyl (Z)-8-(3-iodophenyl)-5,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-8-(3-iodophenyl)-5,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate
PubChem CID171078954
Molecular FormulaC24H34INO6
Molecular Weight559.44 g/mol
Exact Mass559.14
IUPAC Namedimethyl (Z)-8-(3-iodophenyl)-5,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate
SMILESCOC(=O)/C(=C/CC(C)CCC(C)(C(=O)OC)c1cccc(I)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H34INO6/c1-16(11-12-19(20(27)30-6)26-22(29)32-23(2,3)4)13-14-24(5,21(28)31-7)17-9-8-10-18(25)15-17/h8-10,12,15-16H,11,13-14H2,1-7H3,(H,26,29)/b19-12-
InChIKeyCXBRAMUGYYQTMI-UNOMPAQXSA-N
XLogP5.11
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.44
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-8-(3-iodophenyl)-5,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate?
The IUPAC name of dimethyl (Z)-8-(3-iodophenyl)-5,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate (CID 171078954) is dimethyl (Z)-8-(3-iodophenyl)-5,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate.
What is the SMILES notation for dimethyl (Z)-8-(3-iodophenyl)-5,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate?
The canonical SMILES for dimethyl (Z)-8-(3-iodophenyl)-5,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate is COC(=O)/C(=C/CC(C)CCC(C)(C(=O)OC)c1cccc(I)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of dimethyl (Z)-8-(3-iodophenyl)-5,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate?
The InChIKey is CXBRAMUGYYQTMI-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H34INO6/c1-16(11-12-19(20(27)30-6)26-22(29)32-23(2,3)4)13-14-24(5,21(28)31-7)17-9-8-10-18(25)15-17/h8-10,12,15-16H,11,13-14H2,1-7H3,(H,26,29)/b19-12-.
What are the key properties of dimethyl (Z)-8-(3-iodophenyl)-5,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate?
dimethyl (Z)-8-(3-iodophenyl)-5,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate has a molecular weight of 559.44 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-8-(3-iodophenyl)-5,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enedioate is sourced from PubChem (CID 171078954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).