(Z)-4-[2-(diethylamino)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C12H22N2O3 — CID 39202634

IUPAC(Z)-4-[2-(diethylamino)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCN(CC)CCNC(=O)/C(C)=C(/C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-5-14(6-2)8-7-13-11(15)9(3)10(4)12(16)17/h5-8H2,1-4H3,(H,13,15)(H,16,17)/b10-9-
InChIKeyFZQRGVWJZZUTTD-KTKRTIGZSA-N
MW242.32 g/mol
LogP0.87
Rot. Bonds7

About (Z)-4-[2-(diethylamino)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-[2-(diethylamino)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 39202634) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (Z)-4-[2-(diethylamino)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-(diethylamino)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID39202634
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(Z)-4-[2-(diethylamino)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCN(CC)CCNC(=O)/C(C)=C(/C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-5-14(6-2)8-7-13-11(15)9(3)10(4)12(16)17/h5-8H2,1-4H3,(H,13,15)(H,16,17)/b10-9-
InChIKeyFZQRGVWJZZUTTD-KTKRTIGZSA-N
XLogP0.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.87
H-Bond Donors ≤ 52
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 (Z)-4-[2-(diethylamino)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-(diethylamino)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 39202634) is (Z)-4-[2-(diethylamino)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-(diethylamino)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-(diethylamino)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCN(CC)CCNC(=O)/C(C)=C(/C)C(=O)O.
What is the InChIKey of (Z)-4-[2-(diethylamino)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is FZQRGVWJZZUTTD-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-14(6-2)8-7-13-11(15)9(3)10(4)12(16)17/h5-8H2,1-4H3,(H,13,15)(H,16,17)/b10-9-.
What are the key properties of (Z)-4-[2-(diethylamino)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-[2-(diethylamino)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-(diethylamino)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 39202634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).