ethyl (E)-5-imino-2-methylhept-2-enoate

C10H17NO2 — CID 123208922

IUPACethyl (E)-5-imino-2-methylhept-2-enoate
SMILES[H]/N=C(\CC)C/C=C(\C)C(=O)OCC
InChIInChI=1S/C10H17NO2/c1-4-9(11)7-6-8(3)10(12)13-5-2/h6,11H,4-5,7H2,1-3H3/b8-6+,11-9+
InChIKeyQMWUCMPBYIGJMS-ZOIFJEAISA-N
MW183.25 g/mol
LogP2.32
Rot. Bonds5

About ethyl (E)-5-imino-2-methylhept-2-enoate

ethyl (E)-5-imino-2-methylhept-2-enoate (PubChem CID 123208922) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl (E)-5-imino-2-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-imino-2-methylhept-2-enoate
PubChem CID123208922
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl (E)-5-imino-2-methylhept-2-enoate
SMILES[H]/N=C(\CC)C/C=C(\C)C(=O)OCC
InChIInChI=1S/C10H17NO2/c1-4-9(11)7-6-8(3)10(12)13-5-2/h6,11H,4-5,7H2,1-3H3/b8-6+,11-9+
InChIKeyQMWUCMPBYIGJMS-ZOIFJEAISA-N
XLogP2.32
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.32
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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Related Compounds

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methyl (2E)-2-ethylidene-3-iminopentanoate
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ethyl (Z)-2-ethanimidoylhex-2-enoate
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ethyl (Z)-2-ethenyl-5-imino-7,7-dimethyloct-2-enoate
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1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate
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Diethyl 2-ethanimidoylpent-2-enedioate
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ethyl (Z)-2-carbonobromidimidoylhept-2-enoate
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CID 142650575

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-imino-2-methylhept-2-enoate?
The IUPAC name of ethyl (E)-5-imino-2-methylhept-2-enoate (CID 123208922) is ethyl (E)-5-imino-2-methylhept-2-enoate.
What is the SMILES notation for ethyl (E)-5-imino-2-methylhept-2-enoate?
The canonical SMILES for ethyl (E)-5-imino-2-methylhept-2-enoate is [H]/N=C(\CC)C/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (E)-5-imino-2-methylhept-2-enoate?
The InChIKey is QMWUCMPBYIGJMS-ZOIFJEAISA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-9(11)7-6-8(3)10(12)13-5-2/h6,11H,4-5,7H2,1-3H3/b8-6+,11-9+.
What are the key properties of ethyl (E)-5-imino-2-methylhept-2-enoate?
ethyl (E)-5-imino-2-methylhept-2-enoate has a molecular weight of 183.25 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-imino-2-methylhept-2-enoate is sourced from PubChem (CID 123208922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).