bis(2-methylpropyl) (Z)-but-2-enedioate

C12H20O4 — CID 5369200

IUPACbis(2-methylpropyl) (Z)-but-2-enedioate
SMILESCC(C)COC(=O)/C=C\C(=O)OCC(C)C
InChIInChI=1S/C12H20O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h5-6,9-10H,7-8H2,1-4H3/b6-5-
InChIKeyRSRICHZMFPHXLE-WAYWQWQTSA-N
MW228.29 g/mol
LogP1.94
Rot. Bonds6

About bis(2-methylpropyl) (Z)-but-2-enedioate

bis(2-methylpropyl) (Z)-but-2-enedioate (PubChem CID 5369200) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is bis(2-methylpropyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) (Z)-but-2-enedioate
PubChem CID5369200
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namebis(2-methylpropyl) (Z)-but-2-enedioate
SMILESCC(C)COC(=O)/C=C\C(=O)OCC(C)C
InChIInChI=1S/C12H20O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h5-6,9-10H,7-8H2,1-4H3/b6-5-
InChIKeyRSRICHZMFPHXLE-WAYWQWQTSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.94
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-methylpropyl) (Z)-but-2-enedioate?
The IUPAC name of bis(2-methylpropyl) (Z)-but-2-enedioate (CID 5369200) is bis(2-methylpropyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(2-methylpropyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(2-methylpropyl) (Z)-but-2-enedioate is CC(C)COC(=O)/C=C\C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) (Z)-but-2-enedioate?
The InChIKey is RSRICHZMFPHXLE-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H20O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h5-6,9-10H,7-8H2,1-4H3/b6-5-.
What are the key properties of bis(2-methylpropyl) (Z)-but-2-enedioate?
bis(2-methylpropyl) (Z)-but-2-enedioate has a molecular weight of 228.29 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) (Z)-but-2-enedioate is sourced from PubChem (CID 5369200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).