ethyl 2-(3-iminoprop-1-en-2-yl)-2-methylhex-5-enoate

C12H19NO2 — CID 130336808

IUPACethyl 2-(3-iminoprop-1-en-2-yl)-2-methylhex-5-enoate
SMILES[H]/N=C/C(=C)C(C)(CCC=C)C(=O)OCC
InChIInChI=1S/C12H19NO2/c1-5-7-8-12(4,10(3)9-13)11(14)15-6-2/h5,9,13H,1,3,6-8H2,2,4H3/b13-9+
InChIKeyWGHZXKPOCGPWDQ-UKTHLTGXSA-N
MW209.29 g/mol
LogP2.73
Rot. Bonds7

About ethyl 2-(3-iminoprop-1-en-2-yl)-2-methylhex-5-enoate

ethyl 2-(3-iminoprop-1-en-2-yl)-2-methylhex-5-enoate (PubChem CID 130336808) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl 2-(3-iminoprop-1-en-2-yl)-2-methylhex-5-enoate.

Molecular Properties

Compound Nameethyl 2-(3-iminoprop-1-en-2-yl)-2-methylhex-5-enoate
PubChem CID130336808
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl 2-(3-iminoprop-1-en-2-yl)-2-methylhex-5-enoate
SMILES[H]/N=C/C(=C)C(C)(CCC=C)C(=O)OCC
InChIInChI=1S/C12H19NO2/c1-5-7-8-12(4,10(3)9-13)11(14)15-6-2/h5,9,13H,1,3,6-8H2,2,4H3/b13-9+
InChIKeyWGHZXKPOCGPWDQ-UKTHLTGXSA-N
XLogP2.73
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-iminoprop-1-en-2-yl)-2-methylhex-5-enoate?
The IUPAC name of ethyl 2-(3-iminoprop-1-en-2-yl)-2-methylhex-5-enoate (CID 130336808) is ethyl 2-(3-iminoprop-1-en-2-yl)-2-methylhex-5-enoate.
What is the SMILES notation for ethyl 2-(3-iminoprop-1-en-2-yl)-2-methylhex-5-enoate?
The canonical SMILES for ethyl 2-(3-iminoprop-1-en-2-yl)-2-methylhex-5-enoate is [H]/N=C/C(=C)C(C)(CCC=C)C(=O)OCC.
What is the InChIKey of ethyl 2-(3-iminoprop-1-en-2-yl)-2-methylhex-5-enoate?
The InChIKey is WGHZXKPOCGPWDQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H19NO2/c1-5-7-8-12(4,10(3)9-13)11(14)15-6-2/h5,9,13H,1,3,6-8H2,2,4H3/b13-9+.
What are the key properties of ethyl 2-(3-iminoprop-1-en-2-yl)-2-methylhex-5-enoate?
ethyl 2-(3-iminoprop-1-en-2-yl)-2-methylhex-5-enoate has a molecular weight of 209.29 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-iminoprop-1-en-2-yl)-2-methylhex-5-enoate is sourced from PubChem (CID 130336808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).