3-ethyldecan-3-ylphosphonic acid

C12H27O3P — CID 20522343

IUPAC3-ethyldecan-3-ylphosphonic acid
SMILESCCCCCCCC(CC)(CC)P(=O)(O)O
InChIInChI=1S/C12H27O3P/c1-4-7-8-9-10-11-12(5-2,6-3)16(13,14)15/h4-11H2,1-3H3,(H2,13,14,15)
InChIKeyURWBTWJSWBZPNJ-UHFFFAOYSA-N
MW250.32 g/mol
LogP4.08
Rot. Bonds9

About 3-ethyldecan-3-ylphosphonic acid

3-ethyldecan-3-ylphosphonic acid (PubChem CID 20522343) has the molecular formula C12H27O3P and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-ethyldecan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-ethyldecan-3-ylphosphonic acid
PubChem CID20522343
Molecular FormulaC12H27O3P
Molecular Weight250.32 g/mol
Exact Mass250.17
IUPAC Name3-ethyldecan-3-ylphosphonic acid
SMILESCCCCCCCC(CC)(CC)P(=O)(O)O
InChIInChI=1S/C12H27O3P/c1-4-7-8-9-10-11-12(5-2,6-3)16(13,14)15/h4-11H2,1-3H3,(H2,13,14,15)
InChIKeyURWBTWJSWBZPNJ-UHFFFAOYSA-N
XLogP4.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 54.08
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

3-ethylicosan-3-ylphosphonic acid
CID 146503819
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369
1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid
CID 157333830
3-ethyldecan-3-yl-dioxido-oxo-λ5-phosphane
CID 20522342
5-propylnonan-5-ylphosphonic acid
CID 19438491
4-chlorobenzenethiol;3-ethyloctan-3-ylphosphonic acid;methane
CID 160953319
2-phosphonononan-2-ylphosphonic acid
CID 141214497
8-methylpentadecan-8-ylphosphonic acid
CID 134232288
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
5,5-dibutylhexadecane;phosphoric acid
CID 175353536
dodecane;phosphoric acid
CID 88801558
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899

Frequently Asked Questions

What is the IUPAC name of 3-ethyldecan-3-ylphosphonic acid?
The IUPAC name of 3-ethyldecan-3-ylphosphonic acid (CID 20522343) is 3-ethyldecan-3-ylphosphonic acid.
What is the SMILES notation for 3-ethyldecan-3-ylphosphonic acid?
The canonical SMILES for 3-ethyldecan-3-ylphosphonic acid is CCCCCCCC(CC)(CC)P(=O)(O)O.
What is the InChIKey of 3-ethyldecan-3-ylphosphonic acid?
The InChIKey is URWBTWJSWBZPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O3P/c1-4-7-8-9-10-11-12(5-2,6-3)16(13,14)15/h4-11H2,1-3H3,(H2,13,14,15).
What are the key properties of 3-ethyldecan-3-ylphosphonic acid?
3-ethyldecan-3-ylphosphonic acid has a molecular weight of 250.32 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyldecan-3-ylphosphonic acid is sourced from PubChem (CID 20522343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).