(3-hydroxy-4-methyl-2-oxopent-4-enyl) phosphono hydrogen phosphate

C6H12O9P2 — CID 91354706

IUPAC(3-hydroxy-4-methyl-2-oxopent-4-enyl) phosphono hydrogen phosphate
SMILESC=C(C)C(O)C(=O)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C6H12O9P2/c1-4(2)6(8)5(7)3-14-17(12,13)15-16(9,10)11/h6,8H,1,3H2,2H3,(H,12,13)(H2,9,10,11)
InChIKeyYKMWDUVGQMEADQ-UHFFFAOYSA-N
MW290.10 g/mol
LogP-0.28
Rot. Bonds7

About (3-hydroxy-4-methyl-2-oxopent-4-enyl) phosphono hydrogen phosphate

(3-hydroxy-4-methyl-2-oxopent-4-enyl) phosphono hydrogen phosphate (PubChem CID 91354706) has the molecular formula C6H12O9P2 and a molecular weight of 290.10 g/mol. Its IUPAC name is (3-hydroxy-4-methyl-2-oxopent-4-enyl) phosphono hydrogen phosphate.

Molecular Properties

Compound Name(3-hydroxy-4-methyl-2-oxopent-4-enyl) phosphono hydrogen phosphate
PubChem CID91354706
Molecular FormulaC6H12O9P2
Molecular Weight290.10 g/mol
Exact Mass290.00
IUPAC Name(3-hydroxy-4-methyl-2-oxopent-4-enyl) phosphono hydrogen phosphate
SMILESC=C(C)C(O)C(=O)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C6H12O9P2/c1-4(2)6(8)5(7)3-14-17(12,13)15-16(9,10)11/h6,8H,1,3H2,2H3,(H,12,13)(H2,9,10,11)
InChIKeyYKMWDUVGQMEADQ-UHFFFAOYSA-N
XLogP-0.28
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.10
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-methyl-2-oxopent-4-enyl) phosphono hydrogen phosphate?
The IUPAC name of (3-hydroxy-4-methyl-2-oxopent-4-enyl) phosphono hydrogen phosphate (CID 91354706) is (3-hydroxy-4-methyl-2-oxopent-4-enyl) phosphono hydrogen phosphate.
What is the SMILES notation for (3-hydroxy-4-methyl-2-oxopent-4-enyl) phosphono hydrogen phosphate?
The canonical SMILES for (3-hydroxy-4-methyl-2-oxopent-4-enyl) phosphono hydrogen phosphate is C=C(C)C(O)C(=O)COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of (3-hydroxy-4-methyl-2-oxopent-4-enyl) phosphono hydrogen phosphate?
The InChIKey is YKMWDUVGQMEADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O9P2/c1-4(2)6(8)5(7)3-14-17(12,13)15-16(9,10)11/h6,8H,1,3H2,2H3,(H,12,13)(H2,9,10,11).
What are the key properties of (3-hydroxy-4-methyl-2-oxopent-4-enyl) phosphono hydrogen phosphate?
(3-hydroxy-4-methyl-2-oxopent-4-enyl) phosphono hydrogen phosphate has a molecular weight of 290.10 g/mol, XLogP of -0.28, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-methyl-2-oxopent-4-enyl) phosphono hydrogen phosphate is sourced from PubChem (CID 91354706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).