methyl (2E,6E)-6-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]undeca-2,10-dienoate

C17H28N2O4 — CID 15415638

IUPACmethyl (2E,6E)-6-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]undeca-2,10-dienoate
SMILESC=CCCC/C(CC/C=C/C(=O)OC)=N\NC(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O4/c1-6-7-8-11-14(12-9-10-13-15(20)22-5)18-19-16(21)23-17(2,3)4/h6,10,13H,1,7-9,11-12H2,2-5H3,(H,19,21)/b13-10+,18-14+
InChIKeyKKZHIWPGADUULB-BHTJOUODSA-N
MW324.42 g/mol
LogP3.73
Rot. Bonds9

About methyl (2E,6E)-6-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]undeca-2,10-dienoate

methyl (2E,6E)-6-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]undeca-2,10-dienoate (PubChem CID 15415638) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is methyl (2E,6E)-6-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]undeca-2,10-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-6-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]undeca-2,10-dienoate
PubChem CID15415638
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Namemethyl (2E,6E)-6-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]undeca-2,10-dienoate
SMILESC=CCCC/C(CC/C=C/C(=O)OC)=N\NC(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O4/c1-6-7-8-11-14(12-9-10-13-15(20)22-5)18-19-16(21)23-17(2,3)4/h6,10,13H,1,7-9,11-12H2,2-5H3,(H,19,21)/b13-10+,18-14+
InChIKeyKKZHIWPGADUULB-BHTJOUODSA-N
XLogP3.73
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-6-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]undeca-2,10-dienoate?
The IUPAC name of methyl (2E,6E)-6-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]undeca-2,10-dienoate (CID 15415638) is methyl (2E,6E)-6-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]undeca-2,10-dienoate.
What is the SMILES notation for methyl (2E,6E)-6-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]undeca-2,10-dienoate?
The canonical SMILES for methyl (2E,6E)-6-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]undeca-2,10-dienoate is C=CCCC/C(CC/C=C/C(=O)OC)=N\NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2E,6E)-6-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]undeca-2,10-dienoate?
The InChIKey is KKZHIWPGADUULB-BHTJOUODSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-6-7-8-11-14(12-9-10-13-15(20)22-5)18-19-16(21)23-17(2,3)4/h6,10,13H,1,7-9,11-12H2,2-5H3,(H,19,21)/b13-10+,18-14+.
What are the key properties of methyl (2E,6E)-6-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]undeca-2,10-dienoate?
methyl (2E,6E)-6-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]undeca-2,10-dienoate has a molecular weight of 324.42 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-6-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]undeca-2,10-dienoate is sourced from PubChem (CID 15415638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).