(4-hydroxy-3-methyl-1-phosphonooxybut-2-enyl) dihydrogen phosphate

C5H12O9P2 — CID 73097467

IUPAC(4-hydroxy-3-methyl-1-phosphonooxybut-2-enyl) dihydrogen phosphate
SMILESCC(=CC(OP(=O)(O)O)OP(=O)(O)O)CO
InChIInChI=1S/C5H12O9P2/c1-4(3-6)2-5(13-15(7,8)9)14-16(10,11)12/h2,5-6H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)
InChIKeyHCRIADJAOQIBGE-UHFFFAOYSA-N
MW278.09 g/mol
LogP-0.53
Rot. Bonds6

About (4-hydroxy-3-methyl-1-phosphonooxybut-2-enyl) dihydrogen phosphate

(4-hydroxy-3-methyl-1-phosphonooxybut-2-enyl) dihydrogen phosphate (PubChem CID 73097467) has the molecular formula C5H12O9P2 and a molecular weight of 278.09 g/mol. Its IUPAC name is (4-hydroxy-3-methyl-1-phosphonooxybut-2-enyl) dihydrogen phosphate.

Molecular Properties

Compound Name(4-hydroxy-3-methyl-1-phosphonooxybut-2-enyl) dihydrogen phosphate
PubChem CID73097467
Molecular FormulaC5H12O9P2
Molecular Weight278.09 g/mol
Exact Mass278.00
IUPAC Name(4-hydroxy-3-methyl-1-phosphonooxybut-2-enyl) dihydrogen phosphate
SMILESCC(=CC(OP(=O)(O)O)OP(=O)(O)O)CO
InChIInChI=1S/C5H12O9P2/c1-4(3-6)2-5(13-15(7,8)9)14-16(10,11)12/h2,5-6H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)
InChIKeyHCRIADJAOQIBGE-UHFFFAOYSA-N
XLogP-0.53
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 (4-hydroxy-3-methyl-1-phosphonooxybut-2-enyl) dihydrogen phosphate?
The IUPAC name of (4-hydroxy-3-methyl-1-phosphonooxybut-2-enyl) dihydrogen phosphate (CID 73097467) is (4-hydroxy-3-methyl-1-phosphonooxybut-2-enyl) dihydrogen phosphate.
What is the SMILES notation for (4-hydroxy-3-methyl-1-phosphonooxybut-2-enyl) dihydrogen phosphate?
The canonical SMILES for (4-hydroxy-3-methyl-1-phosphonooxybut-2-enyl) dihydrogen phosphate is CC(=CC(OP(=O)(O)O)OP(=O)(O)O)CO.
What is the InChIKey of (4-hydroxy-3-methyl-1-phosphonooxybut-2-enyl) dihydrogen phosphate?
The InChIKey is HCRIADJAOQIBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O9P2/c1-4(3-6)2-5(13-15(7,8)9)14-16(10,11)12/h2,5-6H,3H2,1H3,(H2,7,8,9)(H2,10,11,12).
What are the key properties of (4-hydroxy-3-methyl-1-phosphonooxybut-2-enyl) dihydrogen phosphate?
(4-hydroxy-3-methyl-1-phosphonooxybut-2-enyl) dihydrogen phosphate has a molecular weight of 278.09 g/mol, XLogP of -0.53, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methyl-1-phosphonooxybut-2-enyl) dihydrogen phosphate is sourced from PubChem (CID 73097467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).