bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) (Z)-but-2-enedioate

C16H20O8 — CID 174843171

IUPACbis(2-hydroxy-4-methyl-3-oxopent-4-enyl) (Z)-but-2-enedioate
SMILESC=C(C)C(=O)C(O)COC(=O)/C=C\C(=O)OCC(O)C(=O)C(=C)C
InChIInChI=1S/C16H20O8/c1-9(2)15(21)11(17)7-23-13(19)5-6-14(20)24-8-12(18)16(22)10(3)4/h5-6,11-12,17-18H,1,3,7-8H2,2,4H3/b6-5-
InChIKeyBRVDMVUDYBVKIL-WAYWQWQTSA-N
MW340.33 g/mol
LogP-0.36
Rot. Bonds10

About bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) (Z)-but-2-enedioate

bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) (Z)-but-2-enedioate (PubChem CID 174843171) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-hydroxy-4-methyl-3-oxopent-4-enyl) (Z)-but-2-enedioate
PubChem CID174843171
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Namebis(2-hydroxy-4-methyl-3-oxopent-4-enyl) (Z)-but-2-enedioate
SMILESC=C(C)C(=O)C(O)COC(=O)/C=C\C(=O)OCC(O)C(=O)C(=C)C
InChIInChI=1S/C16H20O8/c1-9(2)15(21)11(17)7-23-13(19)5-6-14(20)24-8-12(18)16(22)10(3)4/h5-6,11-12,17-18H,1,3,7-8H2,2,4H3/b6-5-
InChIKeyBRVDMVUDYBVKIL-WAYWQWQTSA-N
XLogP-0.36
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-hydroxy-4-methyl-3-oxopent-4-enyl) (Z)-but-2-enedioate?
The IUPAC name of bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) (Z)-but-2-enedioate (CID 174843171) is bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) (Z)-but-2-enedioate is C=C(C)C(=O)C(O)COC(=O)/C=C\C(=O)OCC(O)C(=O)C(=C)C.
What is the InChIKey of bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) (Z)-but-2-enedioate?
The InChIKey is BRVDMVUDYBVKIL-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H20O8/c1-9(2)15(21)11(17)7-23-13(19)5-6-14(20)24-8-12(18)16(22)10(3)4/h5-6,11-12,17-18H,1,3,7-8H2,2,4H3/b6-5-.
What are the key properties of bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) (Z)-but-2-enedioate?
bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) (Z)-but-2-enedioate has a molecular weight of 340.33 g/mol, XLogP of -0.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) (Z)-but-2-enedioate is sourced from PubChem (CID 174843171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).