bis(4-amino-2,2-dimethyl-3,4-dioxobutyl) (E)-but-2-enedioate

C16H22N2O8 — CID 126702966

IUPACbis(4-amino-2,2-dimethyl-3,4-dioxobutyl) (E)-but-2-enedioate
SMILESCC(C)(COC(=O)/C=C/C(=O)OCC(C)(C)C(=O)C(N)=O)C(=O)C(N)=O
InChIInChI=1S/C16H22N2O8/c1-15(2,11(21)13(17)23)7-25-9(19)5-6-10(20)26-8-16(3,4)12(22)14(18)24/h5-6H,7-8H2,1-4H3,(H2,17,23)(H2,18,24)/b6-5+
InChIKeyLVINNKMTZFONBG-AATRIKPKSA-N
MW370.36 g/mol
LogP-1.21
Rot. Bonds10

About bis(4-amino-2,2-dimethyl-3,4-dioxobutyl) (E)-but-2-enedioate

bis(4-amino-2,2-dimethyl-3,4-dioxobutyl) (E)-but-2-enedioate (PubChem CID 126702966) has the molecular formula C16H22N2O8 and a molecular weight of 370.36 g/mol. Its IUPAC name is bis(4-amino-2,2-dimethyl-3,4-dioxobutyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(4-amino-2,2-dimethyl-3,4-dioxobutyl) (E)-but-2-enedioate
PubChem CID126702966
Molecular FormulaC16H22N2O8
Molecular Weight370.36 g/mol
Exact Mass370.14
IUPAC Namebis(4-amino-2,2-dimethyl-3,4-dioxobutyl) (E)-but-2-enedioate
SMILESCC(C)(COC(=O)/C=C/C(=O)OCC(C)(C)C(=O)C(N)=O)C(=O)C(N)=O
InChIInChI=1S/C16H22N2O8/c1-15(2,11(21)13(17)23)7-25-9(19)5-6-10(20)26-8-16(3,4)12(22)14(18)24/h5-6H,7-8H2,1-4H3,(H2,17,23)(H2,18,24)/b6-5+
InChIKeyLVINNKMTZFONBG-AATRIKPKSA-N
XLogP-1.21
TPSA172.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
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-(dimethylamino)-2,2-dimethyl-3,4-dioxobutyl] (E)-but-2-enedioate
CID 126633310
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
bis(2,2-dimethyl-3,4-dioxo-4-piperidin-1-ylbutyl) (E)-but-2-enedioate
CID 126633300
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
[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate
CID 151270898
2,2-dimethylpropyl (Z)-but-2-enoate
CID 144512748
4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667268
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
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268

Frequently Asked Questions

What is the IUPAC name of bis(4-amino-2,2-dimethyl-3,4-dioxobutyl) (E)-but-2-enedioate?
The IUPAC name of bis(4-amino-2,2-dimethyl-3,4-dioxobutyl) (E)-but-2-enedioate (CID 126702966) is bis(4-amino-2,2-dimethyl-3,4-dioxobutyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(4-amino-2,2-dimethyl-3,4-dioxobutyl) (E)-but-2-enedioate?
The canonical SMILES for bis(4-amino-2,2-dimethyl-3,4-dioxobutyl) (E)-but-2-enedioate is CC(C)(COC(=O)/C=C/C(=O)OCC(C)(C)C(=O)C(N)=O)C(=O)C(N)=O.
What is the InChIKey of bis(4-amino-2,2-dimethyl-3,4-dioxobutyl) (E)-but-2-enedioate?
The InChIKey is LVINNKMTZFONBG-AATRIKPKSA-N. The full InChI is InChI=1S/C16H22N2O8/c1-15(2,11(21)13(17)23)7-25-9(19)5-6-10(20)26-8-16(3,4)12(22)14(18)24/h5-6H,7-8H2,1-4H3,(H2,17,23)(H2,18,24)/b6-5+.
What are the key properties of bis(4-amino-2,2-dimethyl-3,4-dioxobutyl) (E)-but-2-enedioate?
bis(4-amino-2,2-dimethyl-3,4-dioxobutyl) (E)-but-2-enedioate has a molecular weight of 370.36 g/mol, XLogP of -1.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-amino-2,2-dimethyl-3,4-dioxobutyl) (E)-but-2-enedioate is sourced from PubChem (CID 126702966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).