3-[2-(dimethylamino)ethyl]-2-prop-2-enylpenta-2,4-dienoic acid

C12H19NO2 — CID 174755291

IUPAC3-[2-(dimethylamino)ethyl]-2-prop-2-enylpenta-2,4-dienoic acid
SMILESC=CCC(C(=O)O)=C(C=C)CCN(C)C
InChIInChI=1S/C12H19NO2/c1-5-7-11(12(14)15)10(6-2)8-9-13(3)4/h5-6H,1-2,7-9H2,3-4H3,(H,14,15)
InChIKeyOKXSGWCEKWFLLI-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.08
Rot. Bonds7

About 3-[2-(dimethylamino)ethyl]-2-prop-2-enylpenta-2,4-dienoic acid

3-[2-(dimethylamino)ethyl]-2-prop-2-enylpenta-2,4-dienoic acid (PubChem CID 174755291) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-2-prop-2-enylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-2-prop-2-enylpenta-2,4-dienoic acid
PubChem CID174755291
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-[2-(dimethylamino)ethyl]-2-prop-2-enylpenta-2,4-dienoic acid
SMILESC=CCC(C(=O)O)=C(C=C)CCN(C)C
InChIInChI=1S/C12H19NO2/c1-5-7-11(12(14)15)10(6-2)8-9-13(3)4/h5-6H,1-2,7-9H2,3-4H3,(H,14,15)
InChIKeyOKXSGWCEKWFLLI-UHFFFAOYSA-N
XLogP2.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.08
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-2,3-bis(prop-2-enyl)but-2-enedioic acid
CID 87162043
4-(dimethylamino)-2-methylidenebutanoic acid;hydrochloride
CID 87206674
3-amino-2-prop-2-enylhexa-2,5-dienoic acid
CID 87149470
2-(1-fluoroethylidene)pent-4-enoic acid
CID 87744885
2-pentyl-3-prop-2-enylbut-2-enedioic acid
CID 173366116
2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid
CID 87787659
N-[2-(dimethylamino)ethyl]but-3-enamide
CID 89108263
2-[hydroperoxy(hydroxy)methylidene]pent-4-enoic acid
CID 173434225
chloromethane;4-(dimethylamino)-2-[(prop-2-enoylamino)methylidene]butanoic acid
CID 87075908
2-(3-ethylsulfanylpropyl)-3-prop-2-enylbut-2-enedioic acid
CID 54287135
3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride
CID 172746252
2-(dimethylaminomethylidene)pent-4-enoic acid
CID 87527389

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-2-prop-2-enylpenta-2,4-dienoic acid?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-2-prop-2-enylpenta-2,4-dienoic acid (CID 174755291) is 3-[2-(dimethylamino)ethyl]-2-prop-2-enylpenta-2,4-dienoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-2-prop-2-enylpenta-2,4-dienoic acid?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-2-prop-2-enylpenta-2,4-dienoic acid is C=CCC(C(=O)O)=C(C=C)CCN(C)C.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-2-prop-2-enylpenta-2,4-dienoic acid?
The InChIKey is OKXSGWCEKWFLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-5-7-11(12(14)15)10(6-2)8-9-13(3)4/h5-6H,1-2,7-9H2,3-4H3,(H,14,15).
What are the key properties of 3-[2-(dimethylamino)ethyl]-2-prop-2-enylpenta-2,4-dienoic acid?
3-[2-(dimethylamino)ethyl]-2-prop-2-enylpenta-2,4-dienoic acid has a molecular weight of 209.29 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-2-prop-2-enylpenta-2,4-dienoic acid is sourced from PubChem (CID 174755291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).