disodium;[1-hydroxy-1-phosphonato-2-(3,3,4,4-tetramethylcyclopentyl)ethyl]phosphonic acid

C11H22Na2O7P2 — CID 169424489

IUPACdisodium;[1-hydroxy-1-phosphonato-2-(3,3,4,4-tetramethylcyclopentyl)ethyl]phosphonic acid
SMILESCC1(C)CC(CC(O)(P(=O)([O-])[O-])P(=O)(O)O)CC1(C)C.[Na+].[Na+]
InChIInChI=1S/C11H24O7P2.2Na/c1-9(2)5-8(6-10(9,3)4)7-11(12,19(13,14)15)20(16,17)18;;/h8,12H,5-7H2,1-4H3,(H2,13,14,15)(H2,16,17,18);;/q;2*+1/p-2
InChIKeyCPPKBWVSTDIYLE-UHFFFAOYSA-L
MW374.22 g/mol
LogP-5.42
Rot. Bonds4

About disodium;[1-hydroxy-1-phosphonato-2-(3,3,4,4-tetramethylcyclopentyl)ethyl]phosphonic acid

disodium;[1-hydroxy-1-phosphonato-2-(3,3,4,4-tetramethylcyclopentyl)ethyl]phosphonic acid (PubChem CID 169424489) has the molecular formula C11H22Na2O7P2 and a molecular weight of 374.22 g/mol. Its IUPAC name is disodium;[1-hydroxy-1-phosphonato-2-(3,3,4,4-tetramethylcyclopentyl)ethyl]phosphonic acid.

Molecular Properties

Compound Namedisodium;[1-hydroxy-1-phosphonato-2-(3,3,4,4-tetramethylcyclopentyl)ethyl]phosphonic acid
PubChem CID169424489
Molecular FormulaC11H22Na2O7P2
Molecular Weight374.22 g/mol
Exact Mass374.06
IUPAC Namedisodium;[1-hydroxy-1-phosphonato-2-(3,3,4,4-tetramethylcyclopentyl)ethyl]phosphonic acid
SMILESCC1(C)CC(CC(O)(P(=O)([O-])[O-])P(=O)(O)O)CC1(C)C.[Na+].[Na+]
InChIInChI=1S/C11H24O7P2.2Na/c1-9(2)5-8(6-10(9,3)4)7-11(12,19(13,14)15)20(16,17)18;;/h8,12H,5-7H2,1-4H3,(H2,13,14,15)(H2,16,17,18);;/q;2*+1/p-2
InChIKeyCPPKBWVSTDIYLE-UHFFFAOYSA-L
XLogP-5.42
TPSA140.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 5-5.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[1-hydroxy-1-phosphonato-2-(3,3,4,4-tetramethylcyclopentyl)ethyl]phosphonic acid?
The IUPAC name of disodium;[1-hydroxy-1-phosphonato-2-(3,3,4,4-tetramethylcyclopentyl)ethyl]phosphonic acid (CID 169424489) is disodium;[1-hydroxy-1-phosphonato-2-(3,3,4,4-tetramethylcyclopentyl)ethyl]phosphonic acid.
What is the SMILES notation for disodium;[1-hydroxy-1-phosphonato-2-(3,3,4,4-tetramethylcyclopentyl)ethyl]phosphonic acid?
The canonical SMILES for disodium;[1-hydroxy-1-phosphonato-2-(3,3,4,4-tetramethylcyclopentyl)ethyl]phosphonic acid is CC1(C)CC(CC(O)(P(=O)([O-])[O-])P(=O)(O)O)CC1(C)C.[Na+].[Na+].
What is the InChIKey of disodium;[1-hydroxy-1-phosphonato-2-(3,3,4,4-tetramethylcyclopentyl)ethyl]phosphonic acid?
The InChIKey is CPPKBWVSTDIYLE-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H24O7P2.2Na/c1-9(2)5-8(6-10(9,3)4)7-11(12,19(13,14)15)20(16,17)18;;/h8,12H,5-7H2,1-4H3,(H2,13,14,15)(H2,16,17,18);;/q;2*+1/p-2.
What are the key properties of disodium;[1-hydroxy-1-phosphonato-2-(3,3,4,4-tetramethylcyclopentyl)ethyl]phosphonic acid?
disodium;[1-hydroxy-1-phosphonato-2-(3,3,4,4-tetramethylcyclopentyl)ethyl]phosphonic acid has a molecular weight of 374.22 g/mol, XLogP of -5.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[1-hydroxy-1-phosphonato-2-(3,3,4,4-tetramethylcyclopentyl)ethyl]phosphonic acid is sourced from PubChem (CID 169424489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).