ethyl 2-methylidene-5-propyliminopent-3-enoate

C11H17NO2 — CID 123596529

IUPACethyl 2-methylidene-5-propyliminopent-3-enoate
SMILESC=C(C=C/C=N/CCC)C(=O)OCC
InChIInChI=1S/C11H17NO2/c1-4-8-12-9-6-7-10(3)11(13)14-5-2/h6-7,9H,3-5,8H2,1-2H3/b7-6?,12-9+
InChIKeyIEPSAYCVMFGRCQ-VVQZTGQSSA-N
MW195.26 g/mol
LogP2.14
Rot. Bonds6

About ethyl 2-methylidene-5-propyliminopent-3-enoate

ethyl 2-methylidene-5-propyliminopent-3-enoate (PubChem CID 123596529) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl 2-methylidene-5-propyliminopent-3-enoate.

Molecular Properties

Compound Nameethyl 2-methylidene-5-propyliminopent-3-enoate
PubChem CID123596529
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl 2-methylidene-5-propyliminopent-3-enoate
SMILESC=C(C=C/C=N/CCC)C(=O)OCC
InChIInChI=1S/C11H17NO2/c1-4-8-12-9-6-7-10(3)11(13)14-5-2/h6-7,9H,3-5,8H2,1-2H3/b7-6?,12-9+
InChIKeyIEPSAYCVMFGRCQ-VVQZTGQSSA-N
XLogP2.14
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (E,2Z)-5-(2-fluoroethylimino)-2-(hydroxymethylidene)pent-3-enoate
CID 168972185
ethyl 3H-azepine-5-carboxylate
CID 53707828
ethyl 2H-pyridin-2-ide-5-carboxylate;tungsten
CID 57855547
2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]ethyl acetate
CID 60138468
2-(3,7-Dimethylocta-2,4,6-trienylideneamino)ethyl acetate
CID 72660174
[(Z)-5-imino-2-methylidenepent-3-enyl] prop-2-enoate
CID 89633580
Methyl 4-(methyliminomethyl)hexa-2,4-dienoate
CID 123351285
Methyl 2-methylidene-5-propyliminopent-3-enoate
CID 123424378
Methyl 5-butylimino-2-methylidenepent-3-enoate
CID 123781237
methyl (Z,2E)-2-(2-ethyliminoethylidene)pent-3-enoate
CID 124133394
propan-2-yl (Z,2E)-2-(2-ethyliminoethylidene)pent-3-enoate
CID 124133396
tert-butyl (Z,2E)-2-(2-ethyliminoethylidene)pent-3-enoate
CID 124133486

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-5-propyliminopent-3-enoate?
The IUPAC name of ethyl 2-methylidene-5-propyliminopent-3-enoate (CID 123596529) is ethyl 2-methylidene-5-propyliminopent-3-enoate.
What is the SMILES notation for ethyl 2-methylidene-5-propyliminopent-3-enoate?
The canonical SMILES for ethyl 2-methylidene-5-propyliminopent-3-enoate is C=C(C=C/C=N/CCC)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-5-propyliminopent-3-enoate?
The InChIKey is IEPSAYCVMFGRCQ-VVQZTGQSSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-8-12-9-6-7-10(3)11(13)14-5-2/h6-7,9H,3-5,8H2,1-2H3/b7-6?,12-9+.
What are the key properties of ethyl 2-methylidene-5-propyliminopent-3-enoate?
ethyl 2-methylidene-5-propyliminopent-3-enoate has a molecular weight of 195.26 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-5-propyliminopent-3-enoate is sourced from PubChem (CID 123596529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).