ethyl (E)-5-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hex-3-enoate

C16H29NO4 — CID 10891903

IUPACethyl (E)-5-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hex-3-enoate
SMILESCCOC(=O)C/C(=C\C(C)C)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-8-20-14(18)10-13(9-12(2)3)11-17(7)15(19)21-16(4,5)6/h9,12H,8,10-11H2,1-7H3/b13-9+
InChIKeyNBYAKGREYPBANR-UKTHLTGXSA-N
MW299.41 g/mol
LogP3.39
Rot. Bonds6

About ethyl (E)-5-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hex-3-enoate

ethyl (E)-5-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hex-3-enoate (PubChem CID 10891903) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is ethyl (E)-5-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hex-3-enoate.

Molecular Properties

Compound Nameethyl (E)-5-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hex-3-enoate
PubChem CID10891903
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nameethyl (E)-5-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hex-3-enoate
SMILESCCOC(=O)C/C(=C\C(C)C)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-8-20-14(18)10-13(9-12(2)3)11-17(7)15(19)21-16(4,5)6/h9,12H,8,10-11H2,1-7H3/b13-9+
InChIKeyNBYAKGREYPBANR-UKTHLTGXSA-N
XLogP3.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
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 ethyl (E)-5-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hex-3-enoate?
The IUPAC name of ethyl (E)-5-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hex-3-enoate (CID 10891903) is ethyl (E)-5-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hex-3-enoate.
What is the SMILES notation for ethyl (E)-5-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hex-3-enoate?
The canonical SMILES for ethyl (E)-5-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hex-3-enoate is CCOC(=O)C/C(=C\C(C)C)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-5-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hex-3-enoate?
The InChIKey is NBYAKGREYPBANR-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H29NO4/c1-8-20-14(18)10-13(9-12(2)3)11-17(7)15(19)21-16(4,5)6/h9,12H,8,10-11H2,1-7H3/b13-9+.
What are the key properties of ethyl (E)-5-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hex-3-enoate?
ethyl (E)-5-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hex-3-enoate has a molecular weight of 299.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hex-3-enoate is sourced from PubChem (CID 10891903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).