decylphosphonic acid;2-ethylhexylphosphonic acid

C18H42O6P2 — CID 175591377

IUPACdecylphosphonic acid;2-ethylhexylphosphonic acid
SMILESCCCCC(CC)CP(=O)(O)O.CCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C10H23O3P.C8H19O3P/c1-2-3-4-5-6-7-8-9-10-14(11,12)13;1-3-5-6-8(4-2)7-12(9,10)11/h2-10H2,1H3,(H2,11,12,13);8H,3-7H2,1-2H3,(H2,9,10,11)
InChIKeyNZOFAYXODQHEPI-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.69
Rot. Bonds15

About decylphosphonic acid;2-ethylhexylphosphonic acid

decylphosphonic acid;2-ethylhexylphosphonic acid (PubChem CID 175591377) has the molecular formula C18H42O6P2 and a molecular weight of 416.48 g/mol. Its IUPAC name is decylphosphonic acid;2-ethylhexylphosphonic acid.

Molecular Properties

Compound Namedecylphosphonic acid;2-ethylhexylphosphonic acid
PubChem CID175591377
Molecular FormulaC18H42O6P2
Molecular Weight416.48 g/mol
Exact Mass416.25
IUPAC Namedecylphosphonic acid;2-ethylhexylphosphonic acid
SMILESCCCCC(CC)CP(=O)(O)O.CCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C10H23O3P.C8H19O3P/c1-2-3-4-5-6-7-8-9-10-14(11,12)13;1-3-5-6-8(4-2)7-12(9,10)11/h2-10H2,1H3,(H2,11,12,13);8H,3-7H2,1-2H3,(H2,9,10,11)
InChIKeyNZOFAYXODQHEPI-UHFFFAOYSA-N
XLogP5.69
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

2-ethylhexylphosphonic acid;hexadecylphosphonic acid
CID 88748715
hexylphosphonic acid;octylphosphonic acid
CID 155346901
octadecylphosphonic acid;zirconium
CID 87308115
dodecylphosphonic acid;phosphoric acid
CID 88779225
CID 86733794
CID 86733794
2-ethylhexylphosphonic acid;octan-2-yl nitrite
CID 160730008
potassium;hexadecylphosphonic acid;hydride
CID 175356287
azane;pentylphosphonic acid
CID 173073704
2-ethylhexoxy(hexyl)phosphinic acid
CID 141274612
4-chlorooctylphosphonic acid
CID 87857502
2-ethylhexyl(1-iodooctan-2-yl)phosphinic acid
CID 87933013
dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate
CID 100928697

Frequently Asked Questions

What is the IUPAC name of decylphosphonic acid;2-ethylhexylphosphonic acid?
The IUPAC name of decylphosphonic acid;2-ethylhexylphosphonic acid (CID 175591377) is decylphosphonic acid;2-ethylhexylphosphonic acid.
What is the SMILES notation for decylphosphonic acid;2-ethylhexylphosphonic acid?
The canonical SMILES for decylphosphonic acid;2-ethylhexylphosphonic acid is CCCCC(CC)CP(=O)(O)O.CCCCCCCCCCP(=O)(O)O.
What is the InChIKey of decylphosphonic acid;2-ethylhexylphosphonic acid?
The InChIKey is NZOFAYXODQHEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23O3P.C8H19O3P/c1-2-3-4-5-6-7-8-9-10-14(11,12)13;1-3-5-6-8(4-2)7-12(9,10)11/h2-10H2,1H3,(H2,11,12,13);8H,3-7H2,1-2H3,(H2,9,10,11).
What are the key properties of decylphosphonic acid;2-ethylhexylphosphonic acid?
decylphosphonic acid;2-ethylhexylphosphonic acid has a molecular weight of 416.48 g/mol, XLogP of 5.69, 15 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decylphosphonic acid;2-ethylhexylphosphonic acid is sourced from PubChem (CID 175591377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).