2-tert-butyl-2-phosphonopentanoic acid

C9H19O5P — CID 151801076

IUPAC2-tert-butyl-2-phosphonopentanoic acid
SMILESCCCC(C(=O)O)(C(C)(C)C)P(=O)(O)O
InChIInChI=1S/C9H19O5P/c1-5-6-9(7(10)11,8(2,3)4)15(12,13)14/h5-6H2,1-4H3,(H,10,11)(H2,12,13,14)
InChIKeyRYPYJRLIGRHHBB-UHFFFAOYSA-N
MW238.22 g/mol
LogP1.83
Rot. Bonds4

About 2-tert-butyl-2-phosphonopentanoic acid

2-tert-butyl-2-phosphonopentanoic acid (PubChem CID 151801076) has the molecular formula C9H19O5P and a molecular weight of 238.22 g/mol. Its IUPAC name is 2-tert-butyl-2-phosphonopentanoic acid.

Molecular Properties

Compound Name2-tert-butyl-2-phosphonopentanoic acid
PubChem CID151801076
Molecular FormulaC9H19O5P
Molecular Weight238.22 g/mol
Exact Mass238.10
IUPAC Name2-tert-butyl-2-phosphonopentanoic acid
SMILESCCCC(C(=O)O)(C(C)(C)C)P(=O)(O)O
InChIInChI=1S/C9H19O5P/c1-5-6-9(7(10)11,8(2,3)4)15(12,13)14/h5-6H2,1-4H3,(H,10,11)(H2,12,13,14)
InChIKeyRYPYJRLIGRHHBB-UHFFFAOYSA-N
XLogP1.83
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1,2,2,2-pentaphosphonoethyl)-2-phosphonopentanoic acid
CID 135325464
2-[butoxy(hydroxy)phosphoryl]-3-butyl-3-methyl-2-propylheptanoic acid
CID 151644791
4-phosphonoheptan-4-ylphosphonic acid
CID 87800528
2-tert-butyl-3-methyl-2-propylbutanedioic acid
CID 88879853
barium(2+);2-tert-butyl-2-propylpropanedioic acid;hydride
CID 174968802
2-ethyl-2-phosphonohexanoic acid
CID 88688583
2-hydroxy-2-phosphonobutanoic acid
CID 22117039
2-ethyl-2-phosphonododecanoic acid
CID 88504451
2,2-diphosphonobutane-1,1,1-tricarboxylic acid
CID 54125067
5-propylnonan-5-ylphosphonic acid
CID 19438491
magnesium;2,2-dipropylpropanedioic acid;hydride
CID 174967790
[1-amino-2-(hydroxymethyl)-1-oxopentan-2-yl]phosphonic acid
CID 88816768

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-phosphonopentanoic acid?
The IUPAC name of 2-tert-butyl-2-phosphonopentanoic acid (CID 151801076) is 2-tert-butyl-2-phosphonopentanoic acid.
What is the SMILES notation for 2-tert-butyl-2-phosphonopentanoic acid?
The canonical SMILES for 2-tert-butyl-2-phosphonopentanoic acid is CCCC(C(=O)O)(C(C)(C)C)P(=O)(O)O.
What is the InChIKey of 2-tert-butyl-2-phosphonopentanoic acid?
The InChIKey is RYPYJRLIGRHHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O5P/c1-5-6-9(7(10)11,8(2,3)4)15(12,13)14/h5-6H2,1-4H3,(H,10,11)(H2,12,13,14).
What are the key properties of 2-tert-butyl-2-phosphonopentanoic acid?
2-tert-butyl-2-phosphonopentanoic acid has a molecular weight of 238.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-phosphonopentanoic acid is sourced from PubChem (CID 151801076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).