4-(2,2-dimethylbutanoyloxy)butylphosphonic acid

C10H21O5P — CID 153447261

IUPAC4-(2,2-dimethylbutanoyloxy)butylphosphonic acid
SMILESCCC(C)(C)C(=O)OCCCCP(=O)(O)O
InChIInChI=1S/C10H21O5P/c1-4-10(2,3)9(11)15-7-5-6-8-16(12,13)14/h4-8H2,1-3H3,(H2,12,13,14)
InChIKeyHLYOTDWKIZTXHK-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.92
Rot. Bonds7

About 4-(2,2-dimethylbutanoyloxy)butylphosphonic acid

4-(2,2-dimethylbutanoyloxy)butylphosphonic acid (PubChem CID 153447261) has the molecular formula C10H21O5P and a molecular weight of 252.25 g/mol. Its IUPAC name is 4-(2,2-dimethylbutanoyloxy)butylphosphonic acid.

Molecular Properties

Compound Name4-(2,2-dimethylbutanoyloxy)butylphosphonic acid
PubChem CID153447261
Molecular FormulaC10H21O5P
Molecular Weight252.25 g/mol
Exact Mass252.11
IUPAC Name4-(2,2-dimethylbutanoyloxy)butylphosphonic acid
SMILESCCC(C)(C)C(=O)OCCCCP(=O)(O)O
InChIInChI=1S/C10H21O5P/c1-4-10(2,3)9(11)15-7-5-6-8-16(12,13)14/h4-8H2,1-3H3,(H2,12,13,14)
InChIKeyHLYOTDWKIZTXHK-UHFFFAOYSA-N
XLogP1.92
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid
CID 59562089
pentyl 2,2-dimethylbutanoate
CID 59940538
3-(2,2-dimethylbutanoyloxy)propyl-hydroxy-diphosphonophosphanium
CID 89417506
tridecyl 2,2-dimethylbutanoate
CID 59651442
(4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
CID 87359088
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
4-(dimethylamino)butyl 2,2-dimethylbutanoate
CID 58545338
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
CID 58715917
3-tritritiooxysilylpropyl 2,2-dimethylbutanoate
CID 140697808

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylbutanoyloxy)butylphosphonic acid?
The IUPAC name of 4-(2,2-dimethylbutanoyloxy)butylphosphonic acid (CID 153447261) is 4-(2,2-dimethylbutanoyloxy)butylphosphonic acid.
What is the SMILES notation for 4-(2,2-dimethylbutanoyloxy)butylphosphonic acid?
The canonical SMILES for 4-(2,2-dimethylbutanoyloxy)butylphosphonic acid is CCC(C)(C)C(=O)OCCCCP(=O)(O)O.
What is the InChIKey of 4-(2,2-dimethylbutanoyloxy)butylphosphonic acid?
The InChIKey is HLYOTDWKIZTXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O5P/c1-4-10(2,3)9(11)15-7-5-6-8-16(12,13)14/h4-8H2,1-3H3,(H2,12,13,14).
What are the key properties of 4-(2,2-dimethylbutanoyloxy)butylphosphonic acid?
4-(2,2-dimethylbutanoyloxy)butylphosphonic acid has a molecular weight of 252.25 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylbutanoyloxy)butylphosphonic acid is sourced from PubChem (CID 153447261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).