methyl 5-butylimino-2-methylidenepent-3-enoate

C11H17NO2 — CID 123781237

IUPACmethyl 5-butylimino-2-methylidenepent-3-enoate
SMILESC=C(C=C/C=N/CCCC)C(=O)OC
InChIInChI=1S/C11H17NO2/c1-4-5-8-12-9-6-7-10(2)11(13)14-3/h6-7,9H,2,4-5,8H2,1,3H3/b7-6?,12-9+
InChIKeyUAWZRSLAMXIIEJ-VVQZTGQSSA-N
MW195.26 g/mol
LogP2.14
Rot. Bonds6

About methyl 5-butylimino-2-methylidenepent-3-enoate

methyl 5-butylimino-2-methylidenepent-3-enoate (PubChem CID 123781237) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is methyl 5-butylimino-2-methylidenepent-3-enoate.

Molecular Properties

Compound Namemethyl 5-butylimino-2-methylidenepent-3-enoate
PubChem CID123781237
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namemethyl 5-butylimino-2-methylidenepent-3-enoate
SMILESC=C(C=C/C=N/CCCC)C(=O)OC
InChIInChI=1S/C11H17NO2/c1-4-5-8-12-9-6-7-10(2)11(13)14-3/h6-7,9H,2,4-5,8H2,1,3H3/b7-6?,12-9+
InChIKeyUAWZRSLAMXIIEJ-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
methyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate
CID 90005211
methyl (2E,4Z)-2-methyl-6-methyliminohexa-2,4-dienoate
CID 122677621
Methyl 2-[(methylideneamino)methylidene]pent-3-enoate
CID 123258767
Methyl 4-(methyliminomethyl)hexa-2,4-dienoate
CID 123351285
Methyl 2-methylidene-5-propyliminopent-3-enoate
CID 123424378
Ethyl 2-methylidene-5-propyliminopent-3-enoate
CID 123596529
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
ethyl (Z,2E)-2-(2-ethyliminoethylidene)pent-3-enoate
CID 124133552
methyl (Z,2E)-2-(2-methyliminoethylidene)pent-3-enoate
CID 124133595

Frequently Asked Questions

What is the IUPAC name of methyl 5-butylimino-2-methylidenepent-3-enoate?
The IUPAC name of methyl 5-butylimino-2-methylidenepent-3-enoate (CID 123781237) is methyl 5-butylimino-2-methylidenepent-3-enoate.
What is the SMILES notation for methyl 5-butylimino-2-methylidenepent-3-enoate?
The canonical SMILES for methyl 5-butylimino-2-methylidenepent-3-enoate is C=C(C=C/C=N/CCCC)C(=O)OC.
What is the InChIKey of methyl 5-butylimino-2-methylidenepent-3-enoate?
The InChIKey is UAWZRSLAMXIIEJ-VVQZTGQSSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-5-8-12-9-6-7-10(2)11(13)14-3/h6-7,9H,2,4-5,8H2,1,3H3/b7-6?,12-9+.
What are the key properties of methyl 5-butylimino-2-methylidenepent-3-enoate?
methyl 5-butylimino-2-methylidenepent-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 methyl 5-butylimino-2-methylidenepent-3-enoate is sourced from PubChem (CID 123781237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).