ethyl (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate

C14H25NO4 — CID 143719644

IUPACethyl (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
SMILESCCOC(=O)CCC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-5-18-12(16)10-8-6-7-9-11-15-13(17)19-14(2,3)4/h7,9H,5-6,8,10-11H2,1-4H3,(H,15,17)/b9-7+
InChIKeyZUIWPXZVFPMQKD-VQHVLOKHSA-N
MW271.36 g/mol
LogP2.80
Rot. Bonds7

About ethyl (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate

ethyl (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate (PubChem CID 143719644) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is ethyl (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate.

Molecular Properties

Compound Nameethyl (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
PubChem CID143719644
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nameethyl (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
SMILESCCOC(=O)CCC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-5-18-12(16)10-8-6-7-9-11-15-13(17)19-14(2,3)4/h7,9H,5-6,8,10-11H2,1-4H3,(H,15,17)/b9-7+
InChIKeyZUIWPXZVFPMQKD-VQHVLOKHSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate?
The IUPAC name of ethyl (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate (CID 143719644) is ethyl (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate.
What is the SMILES notation for ethyl (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate?
The canonical SMILES for ethyl (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate is CCOC(=O)CCC/C=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate?
The InChIKey is ZUIWPXZVFPMQKD-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H25NO4/c1-5-18-12(16)10-8-6-7-9-11-15-13(17)19-14(2,3)4/h7,9H,5-6,8,10-11H2,1-4H3,(H,15,17)/b9-7+.
What are the key properties of ethyl (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate?
ethyl (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate has a molecular weight of 271.36 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate is sourced from PubChem (CID 143719644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).