(1,6-dihydroxy-1-phosphonohexyl)phosphonic acid

C6H16O8P2 — CID 13487793

IUPAC(1,6-dihydroxy-1-phosphonohexyl)phosphonic acid
SMILESO=P(O)(O)C(O)(CCCCCO)P(=O)(O)O
InChIInChI=1S/C6H16O8P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h7-8H,1-5H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyQJLDGRMIHRXNOS-UHFFFAOYSA-N
MW278.13 g/mol
LogP-0.46
Rot. Bonds7

About (1,6-dihydroxy-1-phosphonohexyl)phosphonic acid

(1,6-dihydroxy-1-phosphonohexyl)phosphonic acid (PubChem CID 13487793) has the molecular formula C6H16O8P2 and a molecular weight of 278.13 g/mol. Its IUPAC name is (1,6-dihydroxy-1-phosphonohexyl)phosphonic acid.

Molecular Properties

Compound Name(1,6-dihydroxy-1-phosphonohexyl)phosphonic acid
PubChem CID13487793
Molecular FormulaC6H16O8P2
Molecular Weight278.13 g/mol
Exact Mass278.03
IUPAC Name(1,6-dihydroxy-1-phosphonohexyl)phosphonic acid
SMILESO=P(O)(O)C(O)(CCCCCO)P(=O)(O)O
InChIInChI=1S/C6H16O8P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h7-8H,1-5H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyQJLDGRMIHRXNOS-UHFFFAOYSA-N
XLogP-0.46
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.13
LogP ≤ 5-0.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,6-dihydroxy-1-phosphonohexyl)phosphonic acid?
The IUPAC name of (1,6-dihydroxy-1-phosphonohexyl)phosphonic acid (CID 13487793) is (1,6-dihydroxy-1-phosphonohexyl)phosphonic acid.
What is the SMILES notation for (1,6-dihydroxy-1-phosphonohexyl)phosphonic acid?
The canonical SMILES for (1,6-dihydroxy-1-phosphonohexyl)phosphonic acid is O=P(O)(O)C(O)(CCCCCO)P(=O)(O)O.
What is the InChIKey of (1,6-dihydroxy-1-phosphonohexyl)phosphonic acid?
The InChIKey is QJLDGRMIHRXNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16O8P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h7-8H,1-5H2,(H2,9,10,11)(H2,12,13,14).
What are the key properties of (1,6-dihydroxy-1-phosphonohexyl)phosphonic acid?
(1,6-dihydroxy-1-phosphonohexyl)phosphonic acid has a molecular weight of 278.13 g/mol, XLogP of -0.46, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-dihydroxy-1-phosphonohexyl)phosphonic acid is sourced from PubChem (CID 13487793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).