bis(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl) butanedioate

C16H22O12 — CID 87467926

IUPACbis(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl) butanedioate
SMILESC=C(C)C(=O)C(OC(=O)CCC(=O)OC(C(=O)C(=C)C)C(O)(O)O)C(O)(O)O
InChIInChI=1S/C16H22O12/c1-7(2)11(19)13(15(21,22)23)27-9(17)5-6-10(18)28-14(16(24,25)26)12(20)8(3)4/h13-14,21-26H,1,3,5-6H2,2,4H3
InChIKeyRPRNFGILGTWHJI-UHFFFAOYSA-N
MW406.34 g/mol
LogP-2.86
Rot. Bonds11

About bis(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl) butanedioate

bis(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl) butanedioate (PubChem CID 87467926) has the molecular formula C16H22O12 and a molecular weight of 406.34 g/mol. Its IUPAC name is bis(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl) butanedioate.

Molecular Properties

Compound Namebis(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl) butanedioate
PubChem CID87467926
Molecular FormulaC16H22O12
Molecular Weight406.34 g/mol
Exact Mass406.11
IUPAC Namebis(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl) butanedioate
SMILESC=C(C)C(=O)C(OC(=O)CCC(=O)OC(C(=O)C(=C)C)C(O)(O)O)C(O)(O)O
InChIInChI=1S/C16H22O12/c1-7(2)11(19)13(15(21,22)23)27-9(17)5-6-10(18)28-14(16(24,25)26)12(20)8(3)4/h13-14,21-26H,1,3,5-6H2,2,4H3
InChIKeyRPRNFGILGTWHJI-UHFFFAOYSA-N
XLogP-2.86
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500406.34
LogP ≤ 5-2.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl) butanedioate?
The IUPAC name of bis(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl) butanedioate (CID 87467926) is bis(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl) butanedioate.
What is the SMILES notation for bis(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl) butanedioate?
The canonical SMILES for bis(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl) butanedioate is C=C(C)C(=O)C(OC(=O)CCC(=O)OC(C(=O)C(=C)C)C(O)(O)O)C(O)(O)O.
What is the InChIKey of bis(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl) butanedioate?
The InChIKey is RPRNFGILGTWHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O12/c1-7(2)11(19)13(15(21,22)23)27-9(17)5-6-10(18)28-14(16(24,25)26)12(20)8(3)4/h13-14,21-26H,1,3,5-6H2,2,4H3.
What are the key properties of bis(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl) butanedioate?
bis(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl) butanedioate has a molecular weight of 406.34 g/mol, XLogP of -2.86, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl) butanedioate is sourced from PubChem (CID 87467926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).