2-ethyl-2-phosphonohexanoic acid

C8H17O5P — CID 88688583

IUPAC2-ethyl-2-phosphonohexanoic acid
SMILESCCCCC(CC)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C8H17O5P/c1-3-5-6-8(4-2,7(9)10)14(11,12)13/h3-6H2,1-2H3,(H,9,10)(H2,11,12,13)
InChIKeyZZOVCFKPRYSECO-UHFFFAOYSA-N
MW224.19 g/mol
LogP1.59
Rot. Bonds6

About 2-ethyl-2-phosphonohexanoic acid

2-ethyl-2-phosphonohexanoic acid (PubChem CID 88688583) has the molecular formula C8H17O5P and a molecular weight of 224.19 g/mol. Its IUPAC name is 2-ethyl-2-phosphonohexanoic acid.

Molecular Properties

Compound Name2-ethyl-2-phosphonohexanoic acid
PubChem CID88688583
Molecular FormulaC8H17O5P
Molecular Weight224.19 g/mol
Exact Mass224.08
IUPAC Name2-ethyl-2-phosphonohexanoic acid
SMILESCCCCC(CC)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C8H17O5P/c1-3-5-6-8(4-2,7(9)10)14(11,12)13/h3-6H2,1-2H3,(H,9,10)(H2,11,12,13)
InChIKeyZZOVCFKPRYSECO-UHFFFAOYSA-N
XLogP1.59
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.59
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-ethyl-2-phosphonododecanoic acid
CID 88504451
ethoxyethane;2-ethyl-2-phosphonobutanoic acid
CID 86749295
3-decoxycarbonyltridecan-3-ylphosphonic acid
CID 87328461
3-carbonochloridoylpentan-3-ylphosphonic acid
CID 22349208
7-ethoxycarbonyltridecan-7-ylphosphonic acid
CID 87376243
7-(diethylcarbamoyl)tridecan-7-ylphosphonic acid
CID 19855523
pentane-1,1,1-tricarboxylic acid
CID 19386814
5-propylnonan-5-ylphosphonic acid
CID 19438491
2,2-diethylhexanoic acid;λ2-stannane
CID 173193694
2-ethyl-2-hydroxyhexanoic acid
CID 20700530
2,2-diethylhexanoic acid;indigane
CID 175172164
2,2-diethylhexanoic acid;nickel
CID 174321081

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-phosphonohexanoic acid?
The IUPAC name of 2-ethyl-2-phosphonohexanoic acid (CID 88688583) is 2-ethyl-2-phosphonohexanoic acid.
What is the SMILES notation for 2-ethyl-2-phosphonohexanoic acid?
The canonical SMILES for 2-ethyl-2-phosphonohexanoic acid is CCCCC(CC)(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-ethyl-2-phosphonohexanoic acid?
The InChIKey is ZZOVCFKPRYSECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O5P/c1-3-5-6-8(4-2,7(9)10)14(11,12)13/h3-6H2,1-2H3,(H,9,10)(H2,11,12,13).
What are the key properties of 2-ethyl-2-phosphonohexanoic acid?
2-ethyl-2-phosphonohexanoic acid has a molecular weight of 224.19 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-phosphonohexanoic acid is sourced from PubChem (CID 88688583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).