1,3-dihydroxyhex-5-en-2-one;phosphoric acid

C6H13O7P — CID 87106942

IUPAC1,3-dihydroxyhex-5-en-2-one;phosphoric acid
SMILESC=CCC(O)C(=O)CO.O=P(O)(O)O
InChIInChI=1S/C6H10O3.H3O4P/c1-2-3-5(8)6(9)4-7;1-5(2,3)4/h2,5,7-8H,1,3-4H2;(H3,1,2,3,4)
InChIKeyAEBXTWXDQKSUCO-UHFFFAOYSA-N
MW228.14 g/mol
LogP-1.44
Rot. Bonds4

About 1,3-dihydroxyhex-5-en-2-one;phosphoric acid

1,3-dihydroxyhex-5-en-2-one;phosphoric acid (PubChem CID 87106942) has the molecular formula C6H13O7P and a molecular weight of 228.14 g/mol. Its IUPAC name is 1,3-dihydroxyhex-5-en-2-one;phosphoric acid.

Molecular Properties

Compound Name1,3-dihydroxyhex-5-en-2-one;phosphoric acid
PubChem CID87106942
Molecular FormulaC6H13O7P
Molecular Weight228.14 g/mol
Exact Mass228.04
IUPAC Name1,3-dihydroxyhex-5-en-2-one;phosphoric acid
SMILESC=CCC(O)C(=O)CO.O=P(O)(O)O
InChIInChI=1S/C6H10O3.H3O4P/c1-2-3-5(8)6(9)4-7;1-5(2,3)4/h2,5,7-8H,1,3-4H2;(H3,1,2,3,4)
InChIKeyAEBXTWXDQKSUCO-UHFFFAOYSA-N
XLogP-1.44
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 5-1.44
H-Bond Donors ≤ 55
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 1,3-dihydroxyhex-5-en-2-one;phosphoric acid?
The IUPAC name of 1,3-dihydroxyhex-5-en-2-one;phosphoric acid (CID 87106942) is 1,3-dihydroxyhex-5-en-2-one;phosphoric acid.
What is the SMILES notation for 1,3-dihydroxyhex-5-en-2-one;phosphoric acid?
The canonical SMILES for 1,3-dihydroxyhex-5-en-2-one;phosphoric acid is C=CCC(O)C(=O)CO.O=P(O)(O)O.
What is the InChIKey of 1,3-dihydroxyhex-5-en-2-one;phosphoric acid?
The InChIKey is AEBXTWXDQKSUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.H3O4P/c1-2-3-5(8)6(9)4-7;1-5(2,3)4/h2,5,7-8H,1,3-4H2;(H3,1,2,3,4).
What are the key properties of 1,3-dihydroxyhex-5-en-2-one;phosphoric acid?
1,3-dihydroxyhex-5-en-2-one;phosphoric acid has a molecular weight of 228.14 g/mol, XLogP of -1.44, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxyhex-5-en-2-one;phosphoric acid is sourced from PubChem (CID 87106942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).