trisodium;2-(cyclohexylmethyl)-3-phosphonobutanedioic acid;hydride

C11H22Na3O7P — CID 173326188

IUPACtrisodium;2-(cyclohexylmethyl)-3-phosphonobutanedioic acid;hydride
SMILESO=C(O)C(CC1CCCCC1)C(C(=O)O)P(=O)(O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C11H19O7P.3Na.3H/c12-10(13)8(6-7-4-2-1-3-5-7)9(11(14)15)19(16,17)18;;;;;;/h7-9H,1-6H2,(H,12,13)(H,14,15)(H2,16,17,18);;;;;;/q;3*+1;3*-1
InChIKeyCCYDFAAKZYJQJI-UHFFFAOYSA-N
MW366.23 g/mol
LogP-7.36
Rot. Bonds6

About trisodium;2-(cyclohexylmethyl)-3-phosphonobutanedioic acid;hydride

trisodium;2-(cyclohexylmethyl)-3-phosphonobutanedioic acid;hydride (PubChem CID 173326188) has the molecular formula C11H22Na3O7P and a molecular weight of 366.23 g/mol. Its IUPAC name is trisodium;2-(cyclohexylmethyl)-3-phosphonobutanedioic acid;hydride.

Molecular Properties

Compound Nametrisodium;2-(cyclohexylmethyl)-3-phosphonobutanedioic acid;hydride
PubChem CID173326188
Molecular FormulaC11H22Na3O7P
Molecular Weight366.23 g/mol
Exact Mass366.08
IUPAC Nametrisodium;2-(cyclohexylmethyl)-3-phosphonobutanedioic acid;hydride
SMILESO=C(O)C(CC1CCCCC1)C(C(=O)O)P(=O)(O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C11H19O7P.3Na.3H/c12-10(13)8(6-7-4-2-1-3-5-7)9(11(14)15)19(16,17)18;;;;;;/h7-9H,1-6H2,(H,12,13)(H,14,15)(H2,16,17,18);;;;;;/q;3*+1;3*-1
InChIKeyCCYDFAAKZYJQJI-UHFFFAOYSA-N
XLogP-7.36
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 5-7.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
CID 22877220
potassium;cyclohexylmethylphosphonic acid;hydride
CID 173417626
cyclohexylmethylphosphonic acid;hydrate
CID 70153007
(2S)-2-bromo-3-cyclohexylpropanoic acid
CID 58736783
3-cyclohexyl-2-iodopropanoic acid
CID 150221699
(2R)-2-chloro-3-cyclohexylpropanoic acid
CID 86657609
2-(cyclohexylmethyl)-3-[hydroxy(2-methylpropyl)phosphoryl]propanoic acid
CID 15735629
2-(aminomethyl)-3-(cyclohexylmethyl)pentanoic acid
CID 69268124
3-cyclobutyl-2-cyclopropylpropanoic acid
CID 115013430
(2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutanoic acid
CID 10987299
(2S)-3-cyclohexyl-2-(iodoamino)propanoic acid
CID 142921806
2-amino-3-cyclohexylpropanoic acid;2-amino-4,4-dimethylpentanoic acid
CID 175070006

Frequently Asked Questions

What is the IUPAC name of trisodium;2-(cyclohexylmethyl)-3-phosphonobutanedioic acid;hydride?
The IUPAC name of trisodium;2-(cyclohexylmethyl)-3-phosphonobutanedioic acid;hydride (CID 173326188) is trisodium;2-(cyclohexylmethyl)-3-phosphonobutanedioic acid;hydride.
What is the SMILES notation for trisodium;2-(cyclohexylmethyl)-3-phosphonobutanedioic acid;hydride?
The canonical SMILES for trisodium;2-(cyclohexylmethyl)-3-phosphonobutanedioic acid;hydride is O=C(O)C(CC1CCCCC1)C(C(=O)O)P(=O)(O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-(cyclohexylmethyl)-3-phosphonobutanedioic acid;hydride?
The InChIKey is CCYDFAAKZYJQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19O7P.3Na.3H/c12-10(13)8(6-7-4-2-1-3-5-7)9(11(14)15)19(16,17)18;;;;;;/h7-9H,1-6H2,(H,12,13)(H,14,15)(H2,16,17,18);;;;;;/q;3*+1;3*-1.
What are the key properties of trisodium;2-(cyclohexylmethyl)-3-phosphonobutanedioic acid;hydride?
trisodium;2-(cyclohexylmethyl)-3-phosphonobutanedioic acid;hydride has a molecular weight of 366.23 g/mol, XLogP of -7.36, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-(cyclohexylmethyl)-3-phosphonobutanedioic acid;hydride is sourced from PubChem (CID 173326188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).