bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) butanedioate

C16H22O8 — CID 174767222

IUPACbis(2-hydroxy-4-methyl-3-oxopent-4-enyl) butanedioate
SMILESC=C(C)C(=O)C(O)COC(=O)CCC(=O)OCC(O)C(=O)C(=C)C
InChIInChI=1S/C16H22O8/c1-9(2)15(21)11(17)7-23-13(19)5-6-14(20)24-8-12(18)16(22)10(3)4/h11-12,17-18H,1,3,5-8H2,2,4H3
InChIKeyWGKPOFUITXNDKP-UHFFFAOYSA-N
MW342.34 g/mol
LogP-0.13
Rot. Bonds11

About bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) butanedioate

bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) butanedioate (PubChem CID 174767222) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) butanedioate.

Molecular Properties

Compound Namebis(2-hydroxy-4-methyl-3-oxopent-4-enyl) butanedioate
PubChem CID174767222
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Namebis(2-hydroxy-4-methyl-3-oxopent-4-enyl) butanedioate
SMILESC=C(C)C(=O)C(O)COC(=O)CCC(=O)OCC(O)C(=O)C(=C)C
InChIInChI=1S/C16H22O8/c1-9(2)15(21)11(17)7-23-13(19)5-6-14(20)24-8-12(18)16(22)10(3)4/h11-12,17-18H,1,3,5-8H2,2,4H3
InChIKeyWGKPOFUITXNDKP-UHFFFAOYSA-N
XLogP-0.13
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 5-0.13
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) butanedioate?
The IUPAC name of bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) butanedioate (CID 174767222) is bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) butanedioate.
What is the SMILES notation for bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) butanedioate?
The canonical SMILES for bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) butanedioate is C=C(C)C(=O)C(O)COC(=O)CCC(=O)OCC(O)C(=O)C(=C)C.
What is the InChIKey of bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) butanedioate?
The InChIKey is WGKPOFUITXNDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O8/c1-9(2)15(21)11(17)7-23-13(19)5-6-14(20)24-8-12(18)16(22)10(3)4/h11-12,17-18H,1,3,5-8H2,2,4H3.
What are the key properties of bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) butanedioate?
bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) butanedioate has a molecular weight of 342.34 g/mol, XLogP of -0.13, 11 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) butanedioate is sourced from PubChem (CID 174767222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).