bis(2,3,4-trimethylpentan-2-yl) (Z)-but-2-enedioate

C20H36O4 — CID 88826242

IUPACbis(2,3,4-trimethylpentan-2-yl) (Z)-but-2-enedioate
SMILESCC(C)C(C)C(C)(C)OC(=O)/C=C\C(=O)OC(C)(C)C(C)C(C)C
InChIInChI=1S/C20H36O4/c1-13(2)15(5)19(7,8)23-17(21)11-12-18(22)24-20(9,10)16(6)14(3)4/h11-16H,1-10H3/b12-11-
InChIKeyVJKJYAQBBZDTHM-QXMHVHEDSA-N
MW340.50 g/mol
LogP4.77
Rot. Bonds8

About bis(2,3,4-trimethylpentan-2-yl) (Z)-but-2-enedioate

bis(2,3,4-trimethylpentan-2-yl) (Z)-but-2-enedioate (PubChem CID 88826242) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is bis(2,3,4-trimethylpentan-2-yl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(2,3,4-trimethylpentan-2-yl) (Z)-but-2-enedioate
PubChem CID88826242
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namebis(2,3,4-trimethylpentan-2-yl) (Z)-but-2-enedioate
SMILESCC(C)C(C)C(C)(C)OC(=O)/C=C\C(=O)OC(C)(C)C(C)C(C)C
InChIInChI=1S/C20H36O4/c1-13(2)15(5)19(7,8)23-17(21)11-12-18(22)24-20(9,10)16(6)14(3)4/h11-16H,1-10H3/b12-11-
InChIKeyVJKJYAQBBZDTHM-QXMHVHEDSA-N
XLogP4.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 bis(2,3,4-trimethylpentan-2-yl) (Z)-but-2-enedioate?
The IUPAC name of bis(2,3,4-trimethylpentan-2-yl) (Z)-but-2-enedioate (CID 88826242) is bis(2,3,4-trimethylpentan-2-yl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(2,3,4-trimethylpentan-2-yl) (Z)-but-2-enedioate?
The canonical SMILES for bis(2,3,4-trimethylpentan-2-yl) (Z)-but-2-enedioate is CC(C)C(C)C(C)(C)OC(=O)/C=C\C(=O)OC(C)(C)C(C)C(C)C.
What is the InChIKey of bis(2,3,4-trimethylpentan-2-yl) (Z)-but-2-enedioate?
The InChIKey is VJKJYAQBBZDTHM-QXMHVHEDSA-N. The full InChI is InChI=1S/C20H36O4/c1-13(2)15(5)19(7,8)23-17(21)11-12-18(22)24-20(9,10)16(6)14(3)4/h11-16H,1-10H3/b12-11-.
What are the key properties of bis(2,3,4-trimethylpentan-2-yl) (Z)-but-2-enedioate?
bis(2,3,4-trimethylpentan-2-yl) (Z)-but-2-enedioate has a molecular weight of 340.50 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4-trimethylpentan-2-yl) (Z)-but-2-enedioate is sourced from PubChem (CID 88826242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).