methyl (2S,5E)-6,10-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]undeca-5,9-dienoate

C19H33NO4 — CID 11638665

IUPACmethyl (2S,5E)-6,10-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]undeca-5,9-dienoate
SMILESCOC(=O)[C@H](CC/C=C(\C)CCC=C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO4/c1-14(2)10-8-11-15(3)12-9-13-16(17(21)23-7)20-18(22)24-19(4,5)6/h10,12,16H,8-9,11,13H2,1-7H3,(H,20,22)/b15-12+/t16-/m0/s1
InChIKeyINYWVXWSTFWLQW-STTHAQSSSA-N
MW339.48 g/mol
LogP4.53
Rot. Bonds8

About methyl (2S,5E)-6,10-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]undeca-5,9-dienoate

methyl (2S,5E)-6,10-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]undeca-5,9-dienoate (PubChem CID 11638665) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is methyl (2S,5E)-6,10-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]undeca-5,9-dienoate.

Molecular Properties

Compound Namemethyl (2S,5E)-6,10-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]undeca-5,9-dienoate
PubChem CID11638665
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Namemethyl (2S,5E)-6,10-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]undeca-5,9-dienoate
SMILESCOC(=O)[C@H](CC/C=C(\C)CCC=C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO4/c1-14(2)10-8-11-15(3)12-9-13-16(17(21)23-7)20-18(22)24-19(4,5)6/h10,12,16H,8-9,11,13H2,1-7H3,(H,20,22)/b15-12+/t16-/m0/s1
InChIKeyINYWVXWSTFWLQW-STTHAQSSSA-N
XLogP4.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5E)-6,10-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]undeca-5,9-dienoate?
The IUPAC name of methyl (2S,5E)-6,10-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]undeca-5,9-dienoate (CID 11638665) is methyl (2S,5E)-6,10-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]undeca-5,9-dienoate.
What is the SMILES notation for methyl (2S,5E)-6,10-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]undeca-5,9-dienoate?
The canonical SMILES for methyl (2S,5E)-6,10-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]undeca-5,9-dienoate is COC(=O)[C@H](CC/C=C(\C)CCC=C(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,5E)-6,10-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]undeca-5,9-dienoate?
The InChIKey is INYWVXWSTFWLQW-STTHAQSSSA-N. The full InChI is InChI=1S/C19H33NO4/c1-14(2)10-8-11-15(3)12-9-13-16(17(21)23-7)20-18(22)24-19(4,5)6/h10,12,16H,8-9,11,13H2,1-7H3,(H,20,22)/b15-12+/t16-/m0/s1.
What are the key properties of methyl (2S,5E)-6,10-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]undeca-5,9-dienoate?
methyl (2S,5E)-6,10-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]undeca-5,9-dienoate has a molecular weight of 339.48 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5E)-6,10-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]undeca-5,9-dienoate is sourced from PubChem (CID 11638665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).