methyl 2-(1-aminoethylidene)pent-4-enoate

C8H13NO2 — CID 173444359

IUPACmethyl 2-(1-aminoethylidene)pent-4-enoate
SMILESC=CCC(C(=O)OC)=C(C)N
InChIInChI=1S/C8H13NO2/c1-4-5-7(6(2)9)8(10)11-3/h4H,1,5,9H2,2-3H3
InChIKeyXKNBFJGSOLLGMH-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.97
Rot. Bonds3

About methyl 2-(1-aminoethylidene)pent-4-enoate

methyl 2-(1-aminoethylidene)pent-4-enoate (PubChem CID 173444359) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl 2-(1-aminoethylidene)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(1-aminoethylidene)pent-4-enoate
PubChem CID173444359
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl 2-(1-aminoethylidene)pent-4-enoate
SMILESC=CCC(C(=O)OC)=C(C)N
InChIInChI=1S/C8H13NO2/c1-4-5-7(6(2)9)8(10)11-3/h4H,1,5,9H2,2-3H3
InChIKeyXKNBFJGSOLLGMH-UHFFFAOYSA-N
XLogP0.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-5-prop-2-enoxy-2-prop-2-enylpent-2-enoate
CID 174791611
dimethyl (E)-2-[bis(prop-2-enyl)amino]-3-prop-2-enylbut-2-enedioate
CID 11471484
methyl 2-(1-aminoethylidene)hexanoate
CID 173062965
3-methoxycarbonyl-4-methylpent-3-enoic acid
CID 10977723
(213C)pent-4-en-2-one
CID 173180315
methyl 2-hydroxyprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate
CID 175307353
methyl 2-prop-2-enylhex-2-enoate
CID 174771854
(2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid
CID 67788544
methyl 2-methylhepta-2,6-dienoate
CID 54478570
methyl (2Z)-2-(1-methoxyethylidene)-5-methylhex-4-enoate
CID 10954531
3-amino-2-prop-2-enylhexa-2,5-dienoic acid
CID 87149470
(E)-2,3-bis(prop-2-enyl)but-2-enedioic acid
CID 87162043

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-aminoethylidene)pent-4-enoate?
The IUPAC name of methyl 2-(1-aminoethylidene)pent-4-enoate (CID 173444359) is methyl 2-(1-aminoethylidene)pent-4-enoate.
What is the SMILES notation for methyl 2-(1-aminoethylidene)pent-4-enoate?
The canonical SMILES for methyl 2-(1-aminoethylidene)pent-4-enoate is C=CCC(C(=O)OC)=C(C)N.
What is the InChIKey of methyl 2-(1-aminoethylidene)pent-4-enoate?
The InChIKey is XKNBFJGSOLLGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-5-7(6(2)9)8(10)11-3/h4H,1,5,9H2,2-3H3.
What are the key properties of methyl 2-(1-aminoethylidene)pent-4-enoate?
methyl 2-(1-aminoethylidene)pent-4-enoate has a molecular weight of 155.20 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-aminoethylidene)pent-4-enoate is sourced from PubChem (CID 173444359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).