(Z)-2-(aminomethyl)-4-(dimethylamino)-3-ethenylhex-2-enoic acid

C11H20N2O2 — CID 139794289

IUPAC(Z)-2-(aminomethyl)-4-(dimethylamino)-3-ethenylhex-2-enoic acid
SMILESC=C/C(=C(\CN)C(=O)O)C(CC)N(C)C
InChIInChI=1S/C11H20N2O2/c1-5-8(9(7-12)11(14)15)10(6-2)13(3)4/h5,10H,1,6-7,12H2,2-4H3,(H,14,15)/b9-8-
InChIKeyDXHMIUBAGYATBW-HJWRWDBZSA-N
MW212.29 g/mol
LogP0.85
Rot. Bonds6

About (Z)-2-(aminomethyl)-4-(dimethylamino)-3-ethenylhex-2-enoic acid

(Z)-2-(aminomethyl)-4-(dimethylamino)-3-ethenylhex-2-enoic acid (PubChem CID 139794289) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is (Z)-2-(aminomethyl)-4-(dimethylamino)-3-ethenylhex-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(aminomethyl)-4-(dimethylamino)-3-ethenylhex-2-enoic acid
PubChem CID139794289
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name(Z)-2-(aminomethyl)-4-(dimethylamino)-3-ethenylhex-2-enoic acid
SMILESC=C/C(=C(\CN)C(=O)O)C(CC)N(C)C
InChIInChI=1S/C11H20N2O2/c1-5-8(9(7-12)11(14)15)10(6-2)13(3)4/h5,10H,1,6-7,12H2,2-4H3,(H,14,15)/b9-8-
InChIKeyDXHMIUBAGYATBW-HJWRWDBZSA-N
XLogP0.85
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(aminomethyl)-4-(dimethylamino)-3-ethenylhex-2-enoic acid?
The IUPAC name of (Z)-2-(aminomethyl)-4-(dimethylamino)-3-ethenylhex-2-enoic acid (CID 139794289) is (Z)-2-(aminomethyl)-4-(dimethylamino)-3-ethenylhex-2-enoic acid.
What is the SMILES notation for (Z)-2-(aminomethyl)-4-(dimethylamino)-3-ethenylhex-2-enoic acid?
The canonical SMILES for (Z)-2-(aminomethyl)-4-(dimethylamino)-3-ethenylhex-2-enoic acid is C=C/C(=C(\CN)C(=O)O)C(CC)N(C)C.
What is the InChIKey of (Z)-2-(aminomethyl)-4-(dimethylamino)-3-ethenylhex-2-enoic acid?
The InChIKey is DXHMIUBAGYATBW-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-5-8(9(7-12)11(14)15)10(6-2)13(3)4/h5,10H,1,6-7,12H2,2-4H3,(H,14,15)/b9-8-.
What are the key properties of (Z)-2-(aminomethyl)-4-(dimethylamino)-3-ethenylhex-2-enoic acid?
(Z)-2-(aminomethyl)-4-(dimethylamino)-3-ethenylhex-2-enoic acid has a molecular weight of 212.29 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(aminomethyl)-4-(dimethylamino)-3-ethenylhex-2-enoic acid is sourced from PubChem (CID 139794289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).