methyl 2-[[(2E,6E)-2,6-dimethylnona-2,6,8-trienoxy]carbonylamino]acetate

C15H23NO4 — CID 59805028

IUPACmethyl 2-[[(2E,6E)-2,6-dimethylnona-2,6,8-trienoxy]carbonylamino]acetate
SMILESC=C/C=C(\C)CC/C=C(\C)COC(=O)NCC(=O)OC
InChIInChI=1S/C15H23NO4/c1-5-7-12(2)8-6-9-13(3)11-20-15(18)16-10-14(17)19-4/h5,7,9H,1,6,8,10-11H2,2-4H3,(H,16,18)/b12-7+,13-9+
InChIKeyVSUVYEQISVTUEA-QYFNTBEASA-N
MW281.35 g/mol
LogP2.74
Rot. Bonds8

About methyl 2-[[(2E,6E)-2,6-dimethylnona-2,6,8-trienoxy]carbonylamino]acetate

methyl 2-[[(2E,6E)-2,6-dimethylnona-2,6,8-trienoxy]carbonylamino]acetate (PubChem CID 59805028) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 2-[[(2E,6E)-2,6-dimethylnona-2,6,8-trienoxy]carbonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2E,6E)-2,6-dimethylnona-2,6,8-trienoxy]carbonylamino]acetate
PubChem CID59805028
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl 2-[[(2E,6E)-2,6-dimethylnona-2,6,8-trienoxy]carbonylamino]acetate
SMILESC=C/C=C(\C)CC/C=C(\C)COC(=O)NCC(=O)OC
InChIInChI=1S/C15H23NO4/c1-5-7-12(2)8-6-9-13(3)11-20-15(18)16-10-14(17)19-4/h5,7,9H,1,6,8,10-11H2,2-4H3,(H,16,18)/b12-7+,13-9+
InChIKeyVSUVYEQISVTUEA-QYFNTBEASA-N
XLogP2.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2E,6E)-2,6-dimethylnona-2,6,8-trienoxy]carbonylamino]acetate?
The IUPAC name of methyl 2-[[(2E,6E)-2,6-dimethylnona-2,6,8-trienoxy]carbonylamino]acetate (CID 59805028) is methyl 2-[[(2E,6E)-2,6-dimethylnona-2,6,8-trienoxy]carbonylamino]acetate.
What is the SMILES notation for methyl 2-[[(2E,6E)-2,6-dimethylnona-2,6,8-trienoxy]carbonylamino]acetate?
The canonical SMILES for methyl 2-[[(2E,6E)-2,6-dimethylnona-2,6,8-trienoxy]carbonylamino]acetate is C=C/C=C(\C)CC/C=C(\C)COC(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[[(2E,6E)-2,6-dimethylnona-2,6,8-trienoxy]carbonylamino]acetate?
The InChIKey is VSUVYEQISVTUEA-QYFNTBEASA-N. The full InChI is InChI=1S/C15H23NO4/c1-5-7-12(2)8-6-9-13(3)11-20-15(18)16-10-14(17)19-4/h5,7,9H,1,6,8,10-11H2,2-4H3,(H,16,18)/b12-7+,13-9+.
What are the key properties of methyl 2-[[(2E,6E)-2,6-dimethylnona-2,6,8-trienoxy]carbonylamino]acetate?
methyl 2-[[(2E,6E)-2,6-dimethylnona-2,6,8-trienoxy]carbonylamino]acetate has a molecular weight of 281.35 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2E,6E)-2,6-dimethylnona-2,6,8-trienoxy]carbonylamino]acetate is sourced from PubChem (CID 59805028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).