3-(2,2-dimethylbutanoyloxy)propyl-hydroxy-diphosphonophosphanium

C9H22O9P3+ — CID 89417506

IUPAC3-(2,2-dimethylbutanoyloxy)propyl-hydroxy-diphosphonophosphanium
SMILESCCC(C)(C)C(=O)OCCC[P+](O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H21O9P3/c1-4-9(2,3)8(10)18-6-5-7-19(11,20(12,13)14)21(15,16)17/h11H,4-7H2,1-3H3,(H3-,12,13,14,15,16,17)/p+1
InChIKeyHFGIXYORFJSSOS-UHFFFAOYSA-O
MW367.19 g/mol
LogP1.47
Rot. Bonds8

About 3-(2,2-dimethylbutanoyloxy)propyl-hydroxy-diphosphonophosphanium

3-(2,2-dimethylbutanoyloxy)propyl-hydroxy-diphosphonophosphanium (PubChem CID 89417506) has the molecular formula C9H22O9P3+ and a molecular weight of 367.19 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoyloxy)propyl-hydroxy-diphosphonophosphanium.

Molecular Properties

Compound Name3-(2,2-dimethylbutanoyloxy)propyl-hydroxy-diphosphonophosphanium
PubChem CID89417506
Molecular FormulaC9H22O9P3+
Molecular Weight367.19 g/mol
Exact Mass367.05
IUPAC Name3-(2,2-dimethylbutanoyloxy)propyl-hydroxy-diphosphonophosphanium
SMILESCCC(C)(C)C(=O)OCCC[P+](O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H21O9P3/c1-4-9(2,3)8(10)18-6-5-7-19(11,20(12,13)14)21(15,16)17/h11H,4-7H2,1-3H3,(H3-,12,13,14,15,16,17)/p+1
InChIKeyHFGIXYORFJSSOS-UHFFFAOYSA-O
XLogP1.47
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dimethylbutanoyloxy)butylphosphonic acid
CID 153447261
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
tridecyl 2,2-dimethylbutanoate
CID 59651442
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
(4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
CID 87359088
3-tritritiooxysilylpropyl 2,2-dimethylbutanoate
CID 140697808
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2,2-dimethylbutanoate
CID 140829607
4-(dimethylamino)butyl 2,2-dimethylbutanoate
CID 58545338
[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
CID 89179373

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutanoyloxy)propyl-hydroxy-diphosphonophosphanium?
The IUPAC name of 3-(2,2-dimethylbutanoyloxy)propyl-hydroxy-diphosphonophosphanium (CID 89417506) is 3-(2,2-dimethylbutanoyloxy)propyl-hydroxy-diphosphonophosphanium.
What is the SMILES notation for 3-(2,2-dimethylbutanoyloxy)propyl-hydroxy-diphosphonophosphanium?
The canonical SMILES for 3-(2,2-dimethylbutanoyloxy)propyl-hydroxy-diphosphonophosphanium is CCC(C)(C)C(=O)OCCC[P+](O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 3-(2,2-dimethylbutanoyloxy)propyl-hydroxy-diphosphonophosphanium?
The InChIKey is HFGIXYORFJSSOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H21O9P3/c1-4-9(2,3)8(10)18-6-5-7-19(11,20(12,13)14)21(15,16)17/h11H,4-7H2,1-3H3,(H3-,12,13,14,15,16,17)/p+1.
What are the key properties of 3-(2,2-dimethylbutanoyloxy)propyl-hydroxy-diphosphonophosphanium?
3-(2,2-dimethylbutanoyloxy)propyl-hydroxy-diphosphonophosphanium has a molecular weight of 367.19 g/mol, XLogP of 1.47, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutanoyloxy)propyl-hydroxy-diphosphonophosphanium is sourced from PubChem (CID 89417506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).