(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid

C8H22O12P4 — CID 146589445

IUPAC(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid
SMILESCP(C)(=O)C(O)(CCCCC(O)(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H22O12P4/c1-21(2,11)7(9,22(12,13)14)5-3-4-6-8(10,23(15,16)17)24(18,19)20/h9-10H,3-6H2,1-2H3,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyZXIJCVMNIQOQAH-UHFFFAOYSA-N
MW434.15 g/mol
LogP-0.01
Rot. Bonds9

About (1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid

(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid (PubChem CID 146589445) has the molecular formula C8H22O12P4 and a molecular weight of 434.15 g/mol. Its IUPAC name is (1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid.

Molecular Properties

Compound Name(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid
PubChem CID146589445
Molecular FormulaC8H22O12P4
Molecular Weight434.15 g/mol
Exact Mass434.01
IUPAC Name(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid
SMILESCP(C)(=O)C(O)(CCCCC(O)(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H22O12P4/c1-21(2,11)7(9,22(12,13)14)5-3-4-6-8(10,23(15,16)17)24(18,19)20/h9-10H,3-6H2,1-2H3,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyZXIJCVMNIQOQAH-UHFFFAOYSA-N
XLogP-0.01
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.15
LogP ≤ 5-0.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

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-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid?
The IUPAC name of (1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid (CID 146589445) is (1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid.
What is the SMILES notation for (1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid?
The canonical SMILES for (1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid is CP(C)(=O)C(O)(CCCCC(O)(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid?
The InChIKey is ZXIJCVMNIQOQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H22O12P4/c1-21(2,11)7(9,22(12,13)14)5-3-4-6-8(10,23(15,16)17)24(18,19)20/h9-10H,3-6H2,1-2H3,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20).
What are the key properties of (1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid?
(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid has a molecular weight of 434.15 g/mol, XLogP of -0.01, 9 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid is sourced from PubChem (CID 146589445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).