(3-hydroxy-2-oxohex-5-enyl) dihydrogen phosphate

C6H11O6P — CID 87402186

IUPAC(3-hydroxy-2-oxohex-5-enyl) dihydrogen phosphate
SMILESC=CCC(O)C(=O)COP(=O)(O)O
InChIInChI=1S/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h2,5,7H,1,3-4H2,(H2,9,10,11)
InChIKeyGJVXDRGAQKQULY-UHFFFAOYSA-N
MW210.12 g/mol
LogP-0.40
Rot. Bonds6

About (3-hydroxy-2-oxohex-5-enyl) dihydrogen phosphate

(3-hydroxy-2-oxohex-5-enyl) dihydrogen phosphate (PubChem CID 87402186) has the molecular formula C6H11O6P and a molecular weight of 210.12 g/mol. Its IUPAC name is (3-hydroxy-2-oxohex-5-enyl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-hydroxy-2-oxohex-5-enyl) dihydrogen phosphate
PubChem CID87402186
Molecular FormulaC6H11O6P
Molecular Weight210.12 g/mol
Exact Mass210.03
IUPAC Name(3-hydroxy-2-oxohex-5-enyl) dihydrogen phosphate
SMILESC=CCC(O)C(=O)COP(=O)(O)O
InChIInChI=1S/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h2,5,7H,1,3-4H2,(H2,9,10,11)
InChIKeyGJVXDRGAQKQULY-UHFFFAOYSA-N
XLogP-0.40
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.12
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-2-oxohex-5-enyl) dihydrogen phosphate?
The IUPAC name of (3-hydroxy-2-oxohex-5-enyl) dihydrogen phosphate (CID 87402186) is (3-hydroxy-2-oxohex-5-enyl) dihydrogen phosphate.
What is the SMILES notation for (3-hydroxy-2-oxohex-5-enyl) dihydrogen phosphate?
The canonical SMILES for (3-hydroxy-2-oxohex-5-enyl) dihydrogen phosphate is C=CCC(O)C(=O)COP(=O)(O)O.
What is the InChIKey of (3-hydroxy-2-oxohex-5-enyl) dihydrogen phosphate?
The InChIKey is GJVXDRGAQKQULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h2,5,7H,1,3-4H2,(H2,9,10,11).
What are the key properties of (3-hydroxy-2-oxohex-5-enyl) dihydrogen phosphate?
(3-hydroxy-2-oxohex-5-enyl) dihydrogen phosphate has a molecular weight of 210.12 g/mol, XLogP of -0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-oxohex-5-enyl) dihydrogen phosphate is sourced from PubChem (CID 87402186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).