bis[4-(dimethylamino)-2,2-dimethyl-3,4-dioxobutyl] (E)-but-2-enedioate

C20H30N2O8 — CID 126633310

IUPACbis[4-(dimethylamino)-2,2-dimethyl-3,4-dioxobutyl] (E)-but-2-enedioate
SMILESCN(C)C(=O)C(=O)C(C)(C)COC(=O)/C=C/C(=O)OCC(C)(C)C(=O)C(=O)N(C)C
InChIInChI=1S/C20H30N2O8/c1-19(2,15(25)17(27)21(5)6)11-29-13(23)9-10-14(24)30-12-20(3,4)16(26)18(28)22(7)8/h9-10H,11-12H2,1-8H3/b10-9+
InChIKeyQTNKEILWZPXXGV-MDZDMXLPSA-N
MW426.47 g/mol
LogP-0.00
Rot. Bonds10

About bis[4-(dimethylamino)-2,2-dimethyl-3,4-dioxobutyl] (E)-but-2-enedioate

bis[4-(dimethylamino)-2,2-dimethyl-3,4-dioxobutyl] (E)-but-2-enedioate (PubChem CID 126633310) has the molecular formula C20H30N2O8 and a molecular weight of 426.47 g/mol. Its IUPAC name is bis[4-(dimethylamino)-2,2-dimethyl-3,4-dioxobutyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[4-(dimethylamino)-2,2-dimethyl-3,4-dioxobutyl] (E)-but-2-enedioate
PubChem CID126633310
Molecular FormulaC20H30N2O8
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Namebis[4-(dimethylamino)-2,2-dimethyl-3,4-dioxobutyl] (E)-but-2-enedioate
SMILESCN(C)C(=O)C(=O)C(C)(C)COC(=O)/C=C/C(=O)OCC(C)(C)C(=O)C(=O)N(C)C
InChIInChI=1S/C20H30N2O8/c1-19(2,15(25)17(27)21(5)6)11-29-13(23)9-10-14(24)30-12-20(3,4)16(26)18(28)22(7)8/h9-10H,11-12H2,1-8H3/b10-9+
InChIKeyQTNKEILWZPXXGV-MDZDMXLPSA-N
XLogP-0.00
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(4-amino-2,2-dimethyl-3,4-dioxobutyl) (E)-but-2-enedioate
CID 126702966
bis(2,2-dimethyl-3,4-dioxo-4-piperidin-1-ylbutyl) (E)-but-2-enedioate
CID 126633300
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate
CID 6450435
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778
4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate
CID 88604721
2,2-dimethylpropyl (Z)-but-2-enoate
CID 144512748
[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate
CID 151270898
3,3-diiodo-N,N-dimethyl-2-oxobutanamide
CID 155470286
2,2-dimethylpropyl pent-2-enoate
CID 141038283
1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid
CID 156718905
[2,2-dimethyl-4-(2-methylpiperidin-1-yl)-3,4-dioxobutyl] (Z)-4-methylpent-2-enoate
CID 156718902

Frequently Asked Questions

What is the IUPAC name of bis[4-(dimethylamino)-2,2-dimethyl-3,4-dioxobutyl] (E)-but-2-enedioate?
The IUPAC name of bis[4-(dimethylamino)-2,2-dimethyl-3,4-dioxobutyl] (E)-but-2-enedioate (CID 126633310) is bis[4-(dimethylamino)-2,2-dimethyl-3,4-dioxobutyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[4-(dimethylamino)-2,2-dimethyl-3,4-dioxobutyl] (E)-but-2-enedioate?
The canonical SMILES for bis[4-(dimethylamino)-2,2-dimethyl-3,4-dioxobutyl] (E)-but-2-enedioate is CN(C)C(=O)C(=O)C(C)(C)COC(=O)/C=C/C(=O)OCC(C)(C)C(=O)C(=O)N(C)C.
What is the InChIKey of bis[4-(dimethylamino)-2,2-dimethyl-3,4-dioxobutyl] (E)-but-2-enedioate?
The InChIKey is QTNKEILWZPXXGV-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H30N2O8/c1-19(2,15(25)17(27)21(5)6)11-29-13(23)9-10-14(24)30-12-20(3,4)16(26)18(28)22(7)8/h9-10H,11-12H2,1-8H3/b10-9+.
What are the key properties of bis[4-(dimethylamino)-2,2-dimethyl-3,4-dioxobutyl] (E)-but-2-enedioate?
bis[4-(dimethylamino)-2,2-dimethyl-3,4-dioxobutyl] (E)-but-2-enedioate has a molecular weight of 426.47 g/mol, XLogP of -0.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(dimethylamino)-2,2-dimethyl-3,4-dioxobutyl] (E)-but-2-enedioate is sourced from PubChem (CID 126633310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).