methyl (E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate

C12H21NO4 — CID 156785689

IUPACmethyl (E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
SMILESCOC(=O)/C=C/CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-9-7-5-6-8-10(14)16-4/h6,8H,5,7,9H2,1-4H3,(H,13,15)/b8-6+
InChIKeyNEFSJPBVXOUKLI-SOFGYWHQSA-N
MW243.30 g/mol
LogP2.02
Rot. Bonds5

About methyl (E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate

methyl (E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate (PubChem CID 156785689) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl (E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
PubChem CID156785689
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl (E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
SMILESCOC(=O)/C=C/CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-9-7-5-6-8-10(14)16-4/h6,8H,5,7,9H2,1-4H3,(H,13,15)/b8-6+
InChIKeyNEFSJPBVXOUKLI-SOFGYWHQSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The IUPAC name of methyl (E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate (CID 156785689) is methyl (E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate.
What is the SMILES notation for methyl (E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The canonical SMILES for methyl (E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate is COC(=O)/C=C/CCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The InChIKey is NEFSJPBVXOUKLI-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-9-7-5-6-8-10(14)16-4/h6,8H,5,7,9H2,1-4H3,(H,13,15)/b8-6+.
What are the key properties of methyl (E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
methyl (E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate has a molecular weight of 243.30 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate is sourced from PubChem (CID 156785689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).