[(E)-1-carboxy-6-hydroxy-6-oxidohex-5-enyl] phosphate

C7H10O8P-3 — CID 134861144

IUPAC[(E)-1-carboxy-6-hydroxy-6-oxidohex-5-enyl] phosphate
SMILESO=C(O)C(CCC/C=C(\[O-])O)OP(=O)([O-])[O-]
InChIInChI=1S/C7H13O8P/c8-6(9)4-2-1-3-5(7(10)11)15-16(12,13)14/h4-5,8-9H,1-3H2,(H,10,11)(H2,12,13,14)/p-3
InChIKeyPSTSEGCGFYZXPB-UHFFFAOYSA-K
MW253.12 g/mol
LogP-1.79
Rot. Bonds7

About [(E)-1-carboxy-6-hydroxy-6-oxidohex-5-enyl] phosphate

[(E)-1-carboxy-6-hydroxy-6-oxidohex-5-enyl] phosphate (PubChem CID 134861144) has the molecular formula C7H10O8P-3 and a molecular weight of 253.12 g/mol. Its IUPAC name is [(E)-1-carboxy-6-hydroxy-6-oxidohex-5-enyl] phosphate.

Molecular Properties

Compound Name[(E)-1-carboxy-6-hydroxy-6-oxidohex-5-enyl] phosphate
PubChem CID134861144
Molecular FormulaC7H10O8P-3
Molecular Weight253.12 g/mol
Exact Mass253.01
IUPAC Name[(E)-1-carboxy-6-hydroxy-6-oxidohex-5-enyl] phosphate
SMILESO=C(O)C(CCC/C=C(\[O-])O)OP(=O)([O-])[O-]
InChIInChI=1S/C7H13O8P/c8-6(9)4-2-1-3-5(7(10)11)15-16(12,13)14/h4-5,8-9H,1-3H2,(H,10,11)(H2,12,13,14)/p-3
InChIKeyPSTSEGCGFYZXPB-UHFFFAOYSA-K
XLogP-1.79
TPSA153.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.12
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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trisodium;hydrogen peroxide;phosphate
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tetrasodium;carbonic acid;dihydrogen phosphate;phosphate;dodecahydrate
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barium(2+);3-hydroxy-2-[hydroxy(oxido)phosphoryl]oxypropanoate
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CID 141127524

Frequently Asked Questions

What is the IUPAC name of [(E)-1-carboxy-6-hydroxy-6-oxidohex-5-enyl] phosphate?
The IUPAC name of [(E)-1-carboxy-6-hydroxy-6-oxidohex-5-enyl] phosphate (CID 134861144) is [(E)-1-carboxy-6-hydroxy-6-oxidohex-5-enyl] phosphate.
What is the SMILES notation for [(E)-1-carboxy-6-hydroxy-6-oxidohex-5-enyl] phosphate?
The canonical SMILES for [(E)-1-carboxy-6-hydroxy-6-oxidohex-5-enyl] phosphate is O=C(O)C(CCC/C=C(\[O-])O)OP(=O)([O-])[O-].
What is the InChIKey of [(E)-1-carboxy-6-hydroxy-6-oxidohex-5-enyl] phosphate?
The InChIKey is PSTSEGCGFYZXPB-UHFFFAOYSA-K. The full InChI is InChI=1S/C7H13O8P/c8-6(9)4-2-1-3-5(7(10)11)15-16(12,13)14/h4-5,8-9H,1-3H2,(H,10,11)(H2,12,13,14)/p-3.
What are the key properties of [(E)-1-carboxy-6-hydroxy-6-oxidohex-5-enyl] phosphate?
[(E)-1-carboxy-6-hydroxy-6-oxidohex-5-enyl] phosphate has a molecular weight of 253.12 g/mol, XLogP of -1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-carboxy-6-hydroxy-6-oxidohex-5-enyl] phosphate is sourced from PubChem (CID 134861144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).