ethyl (E)-4-imino-2-methylpent-2-enoate;2-methylpentane

C14H27NO2 — CID 145436297

IUPACethyl (E)-4-imino-2-methylpent-2-enoate;2-methylpentane
SMILESCCCC(C)C.[H]/N=C(C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C8H13NO2.C6H14/c1-4-11-8(10)6(2)5-7(3)9;1-4-5-6(2)3/h5,9H,4H2,1-3H3;6H,4-5H2,1-3H3/b6-5+,9-7+;
InChIKeyZAVZOBXWJMIFBY-KUPZVCGESA-N
MW241.38 g/mol
LogP3.98
Rot. Bonds5

About ethyl (E)-4-imino-2-methylpent-2-enoate;2-methylpentane

ethyl (E)-4-imino-2-methylpent-2-enoate;2-methylpentane (PubChem CID 145436297) has the molecular formula C14H27NO2 and a molecular weight of 241.38 g/mol. Its IUPAC name is ethyl (E)-4-imino-2-methylpent-2-enoate;2-methylpentane.

Molecular Properties

Compound Nameethyl (E)-4-imino-2-methylpent-2-enoate;2-methylpentane
PubChem CID145436297
Molecular FormulaC14H27NO2
Molecular Weight241.38 g/mol
Exact Mass241.20
IUPAC Nameethyl (E)-4-imino-2-methylpent-2-enoate;2-methylpentane
SMILESCCCC(C)C.[H]/N=C(C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C8H13NO2.C6H14/c1-4-11-8(10)6(2)5-7(3)9;1-4-5-6(2)3/h5,9H,4H2,1-3H3;6H,4-5H2,1-3H3/b6-5+,9-7+;
InChIKeyZAVZOBXWJMIFBY-KUPZVCGESA-N
XLogP3.98
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (E)-4-imino-2-methylpent-2-enoate;2-methylpentane?
The IUPAC name of ethyl (E)-4-imino-2-methylpent-2-enoate;2-methylpentane (CID 145436297) is ethyl (E)-4-imino-2-methylpent-2-enoate;2-methylpentane.
What is the SMILES notation for ethyl (E)-4-imino-2-methylpent-2-enoate;2-methylpentane?
The canonical SMILES for ethyl (E)-4-imino-2-methylpent-2-enoate;2-methylpentane is CCCC(C)C.[H]/N=C(C)/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (E)-4-imino-2-methylpent-2-enoate;2-methylpentane?
The InChIKey is ZAVZOBXWJMIFBY-KUPZVCGESA-N. The full InChI is InChI=1S/C8H13NO2.C6H14/c1-4-11-8(10)6(2)5-7(3)9;1-4-5-6(2)3/h5,9H,4H2,1-3H3;6H,4-5H2,1-3H3/b6-5+,9-7+;.
What are the key properties of ethyl (E)-4-imino-2-methylpent-2-enoate;2-methylpentane?
ethyl (E)-4-imino-2-methylpent-2-enoate;2-methylpentane has a molecular weight of 241.38 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-imino-2-methylpent-2-enoate;2-methylpentane is sourced from PubChem (CID 145436297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).