octan-2-ylphosphonic acid

C8H19O3P — CID 18365588

IUPACoctan-2-ylphosphonic acid
SMILESCCCCCCC(C)P(=O)(O)O
InChIInChI=1S/C8H19O3P/c1-3-4-5-6-7-8(2)12(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11)
InChIKeyXUQLZJVBTGOVPT-UHFFFAOYSA-N
MW194.21 g/mol
LogP2.52
Rot. Bonds6

About octan-2-ylphosphonic acid

octan-2-ylphosphonic acid (PubChem CID 18365588) has the molecular formula C8H19O3P and a molecular weight of 194.21 g/mol. Its IUPAC name is octan-2-ylphosphonic acid.

Molecular Properties

Compound Nameoctan-2-ylphosphonic acid
PubChem CID18365588
Molecular FormulaC8H19O3P
Molecular Weight194.21 g/mol
Exact Mass194.11
IUPAC Nameoctan-2-ylphosphonic acid
SMILESCCCCCCC(C)P(=O)(O)O
InChIInChI=1S/C8H19O3P/c1-3-4-5-6-7-8(2)12(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11)
InChIKeyXUQLZJVBTGOVPT-UHFFFAOYSA-N
XLogP2.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

decan-2-ylphosphonic acid
CID 22076607
heptadecan-2-ylphosphonic acid
CID 86620819
2-hydroxyethyl(trimethyl)azanium;octadecan-2-ylphosphonic acid
CID 174495671
1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid
CID 91604537
CID 173084033
CID 173084033
1-phosphonododecylphosphonic acid
CID 6454178
1-phosphonoicosylphosphonic acid
CID 139609780
7,9-dimethylpentadecan-8-ylphosphonic acid
CID 54001139
hexatriacontan-18-ylphosphonic acid;neodymium
CID 159988610
nonan-3-ylphosphonic acid
CID 151472369
dodecane;phosphoric acid
CID 88801558
1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid
CID 21054126

Frequently Asked Questions

What is the IUPAC name of octan-2-ylphosphonic acid?
The IUPAC name of octan-2-ylphosphonic acid (CID 18365588) is octan-2-ylphosphonic acid.
What is the SMILES notation for octan-2-ylphosphonic acid?
The canonical SMILES for octan-2-ylphosphonic acid is CCCCCCC(C)P(=O)(O)O.
What is the InChIKey of octan-2-ylphosphonic acid?
The InChIKey is XUQLZJVBTGOVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O3P/c1-3-4-5-6-7-8(2)12(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11).
What are the key properties of octan-2-ylphosphonic acid?
octan-2-ylphosphonic acid has a molecular weight of 194.21 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-ylphosphonic acid is sourced from PubChem (CID 18365588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).