5-(dimethylamino)-4-[(dimethylamino)methyl]-2-methylpent-2-enoic acid

C11H22N2O2 — CID 91060958

IUPAC5-(dimethylamino)-4-[(dimethylamino)methyl]-2-methylpent-2-enoic acid
SMILESCC(=CC(CN(C)C)CN(C)C)C(=O)O
InChIInChI=1S/C11H22N2O2/c1-9(11(14)15)6-10(7-12(2)3)8-13(4)5/h6,10H,7-8H2,1-5H3,(H,14,15)
InChIKeyPPDPWKJFFVRTMR-UHFFFAOYSA-N
MW214.31 g/mol
LogP0.76
Rot. Bonds6

About 5-(dimethylamino)-4-[(dimethylamino)methyl]-2-methylpent-2-enoic acid

5-(dimethylamino)-4-[(dimethylamino)methyl]-2-methylpent-2-enoic acid (PubChem CID 91060958) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 5-(dimethylamino)-4-[(dimethylamino)methyl]-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name5-(dimethylamino)-4-[(dimethylamino)methyl]-2-methylpent-2-enoic acid
PubChem CID91060958
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name5-(dimethylamino)-4-[(dimethylamino)methyl]-2-methylpent-2-enoic acid
SMILESCC(=CC(CN(C)C)CN(C)C)C(=O)O
InChIInChI=1S/C11H22N2O2/c1-9(11(14)15)6-10(7-12(2)3)8-13(4)5/h6,10H,7-8H2,1-5H3,(H,14,15)
InChIKeyPPDPWKJFFVRTMR-UHFFFAOYSA-N
XLogP0.76
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-4-[(dimethylamino)methyl]-2-methylpent-2-enoic acid?
The IUPAC name of 5-(dimethylamino)-4-[(dimethylamino)methyl]-2-methylpent-2-enoic acid (CID 91060958) is 5-(dimethylamino)-4-[(dimethylamino)methyl]-2-methylpent-2-enoic acid.
What is the SMILES notation for 5-(dimethylamino)-4-[(dimethylamino)methyl]-2-methylpent-2-enoic acid?
The canonical SMILES for 5-(dimethylamino)-4-[(dimethylamino)methyl]-2-methylpent-2-enoic acid is CC(=CC(CN(C)C)CN(C)C)C(=O)O.
What is the InChIKey of 5-(dimethylamino)-4-[(dimethylamino)methyl]-2-methylpent-2-enoic acid?
The InChIKey is PPDPWKJFFVRTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-9(11(14)15)6-10(7-12(2)3)8-13(4)5/h6,10H,7-8H2,1-5H3,(H,14,15).
What are the key properties of 5-(dimethylamino)-4-[(dimethylamino)methyl]-2-methylpent-2-enoic acid?
5-(dimethylamino)-4-[(dimethylamino)methyl]-2-methylpent-2-enoic acid has a molecular weight of 214.31 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-4-[(dimethylamino)methyl]-2-methylpent-2-enoic acid is sourced from PubChem (CID 91060958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).