2-(dimethylaminomethylidene)pent-4-enoic acid

C8H13NO2 — CID 87527389

IUPAC2-(dimethylaminomethylidene)pent-4-enoic acid
SMILESC=CCC(=CN(C)C)C(=O)O
InChIInChI=1S/C8H13NO2/c1-4-5-7(8(10)11)6-9(2)3/h4,6H,1,5H2,2-3H3,(H,10,11)
InChIKeyKIRIAIJJRNLVHA-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.09
Rot. Bonds4

About 2-(dimethylaminomethylidene)pent-4-enoic acid

2-(dimethylaminomethylidene)pent-4-enoic acid (PubChem CID 87527389) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 2-(dimethylaminomethylidene)pent-4-enoic acid.

Molecular Properties

Compound Name2-(dimethylaminomethylidene)pent-4-enoic acid
PubChem CID87527389
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name2-(dimethylaminomethylidene)pent-4-enoic acid
SMILESC=CCC(=CN(C)C)C(=O)O
InChIInChI=1S/C8H13NO2/c1-4-5-7(8(10)11)6-9(2)3/h4,6H,1,5H2,2-3H3,(H,10,11)
InChIKeyKIRIAIJJRNLVHA-UHFFFAOYSA-N
XLogP1.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(E)-2,3-bis(prop-2-enyl)but-2-enedioic acid
CID 87162043
2-(carbamoyloxymethylidene)pent-4-enoic acid
CID 88769246
2-(pentoxymethylidene)pent-4-enoic acid
CID 87688784
(213C)pent-4-en-2-one
CID 173180315
2-[methyl(prop-2-enyl)amino]-2-oxoacetic acid
CID 71699730
N-ethyl-N-methylbut-3-enamide
CID 23466641
3-[2-(dimethylamino)ethyl]-2-prop-2-enylpenta-2,4-dienoic acid
CID 174755291
ethene;2-methylidenepent-4-enoic acid
CID 174232070
(Z)-3-(dimethylamino)-2-(triazol-1-ylmethyl)prop-2-enoic acid
CID 174741915
2-[but-3-enoyl(methyl)amino]propanoic acid
CID 62679875
2-(2-adamantylmethylidene)pent-4-enoic acid
CID 69029486
11,11-dibutyl-2-prop-2-enylpentadec-2-enoic acid
CID 141205962

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminomethylidene)pent-4-enoic acid?
The IUPAC name of 2-(dimethylaminomethylidene)pent-4-enoic acid (CID 87527389) is 2-(dimethylaminomethylidene)pent-4-enoic acid.
What is the SMILES notation for 2-(dimethylaminomethylidene)pent-4-enoic acid?
The canonical SMILES for 2-(dimethylaminomethylidene)pent-4-enoic acid is C=CCC(=CN(C)C)C(=O)O.
What is the InChIKey of 2-(dimethylaminomethylidene)pent-4-enoic acid?
The InChIKey is KIRIAIJJRNLVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-5-7(8(10)11)6-9(2)3/h4,6H,1,5H2,2-3H3,(H,10,11).
What are the key properties of 2-(dimethylaminomethylidene)pent-4-enoic acid?
2-(dimethylaminomethylidene)pent-4-enoic acid has a molecular weight of 155.20 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminomethylidene)pent-4-enoic acid is sourced from PubChem (CID 87527389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).