ethyl (Z)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate

C13H23NO4 — CID 11817734

IUPACethyl (Z)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILESCCOC(=O)/C(C)=C\CCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-6-17-11(15)10(2)8-7-9-14-12(16)18-13(3,4)5/h8H,6-7,9H2,1-5H3,(H,14,16)/b10-8-
InChIKeyAKAGBAFPVQAXOQ-NTMALXAHSA-N
MW257.33 g/mol
LogP2.41
Rot. Bonds5

About ethyl (Z)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate

ethyl (Z)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (PubChem CID 11817734) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl (Z)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
PubChem CID11817734
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl (Z)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILESCCOC(=O)/C(C)=C\CCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-6-17-11(15)10(2)8-7-9-14-12(16)18-13(3,4)5/h8H,6-7,9H2,1-5H3,(H,14,16)/b10-8-
InChIKeyAKAGBAFPVQAXOQ-NTMALXAHSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.41
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 ethyl (Z)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The IUPAC name of ethyl (Z)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (CID 11817734) is ethyl (Z)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.
What is the SMILES notation for ethyl (Z)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The canonical SMILES for ethyl (Z)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is CCOC(=O)/C(C)=C\CCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (Z)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The InChIKey is AKAGBAFPVQAXOQ-NTMALXAHSA-N. The full InChI is InChI=1S/C13H23NO4/c1-6-17-11(15)10(2)8-7-9-14-12(16)18-13(3,4)5/h8H,6-7,9H2,1-5H3,(H,14,16)/b10-8-.
What are the key properties of ethyl (Z)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
ethyl (Z)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate has a molecular weight of 257.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is sourced from PubChem (CID 11817734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).