2-ethylhexylphosphonic acid;hexadecylphosphonic acid

C24H54O6P2 — CID 88748715

IUPAC2-ethylhexylphosphonic acid;hexadecylphosphonic acid
SMILESCCCCC(CC)CP(=O)(O)O.CCCCCCCCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C16H35O3P.C8H19O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;1-3-5-6-8(4-2)7-12(9,10)11/h2-16H2,1H3,(H2,17,18,19);8H,3-7H2,1-2H3,(H2,9,10,11)
InChIKeyJTEUSTKHZVAGNO-UHFFFAOYSA-N
MW500.64 g/mol
LogP8.03
Rot. Bonds21

About 2-ethylhexylphosphonic acid;hexadecylphosphonic acid

2-ethylhexylphosphonic acid;hexadecylphosphonic acid (PubChem CID 88748715) has the molecular formula C24H54O6P2 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-ethylhexylphosphonic acid;hexadecylphosphonic acid.

Molecular Properties

Compound Name2-ethylhexylphosphonic acid;hexadecylphosphonic acid
PubChem CID88748715
Molecular FormulaC24H54O6P2
Molecular Weight500.64 g/mol
Exact Mass500.34
IUPAC Name2-ethylhexylphosphonic acid;hexadecylphosphonic acid
SMILESCCCCC(CC)CP(=O)(O)O.CCCCCCCCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C16H35O3P.C8H19O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;1-3-5-6-8(4-2)7-12(9,10)11/h2-16H2,1H3,(H2,17,18,19);8H,3-7H2,1-2H3,(H2,9,10,11)
InChIKeyJTEUSTKHZVAGNO-UHFFFAOYSA-N
XLogP8.03
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 58.03
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

decylphosphonic acid;2-ethylhexylphosphonic acid
CID 175591377
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 2-ethylhexylphosphonic acid;hexadecylphosphonic acid?
The IUPAC name of 2-ethylhexylphosphonic acid;hexadecylphosphonic acid (CID 88748715) is 2-ethylhexylphosphonic acid;hexadecylphosphonic acid.
What is the SMILES notation for 2-ethylhexylphosphonic acid;hexadecylphosphonic acid?
The canonical SMILES for 2-ethylhexylphosphonic acid;hexadecylphosphonic acid is CCCCC(CC)CP(=O)(O)O.CCCCCCCCCCCCCCCCP(=O)(O)O.
What is the InChIKey of 2-ethylhexylphosphonic acid;hexadecylphosphonic acid?
The InChIKey is JTEUSTKHZVAGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O3P.C8H19O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;1-3-5-6-8(4-2)7-12(9,10)11/h2-16H2,1H3,(H2,17,18,19);8H,3-7H2,1-2H3,(H2,9,10,11).
What are the key properties of 2-ethylhexylphosphonic acid;hexadecylphosphonic acid?
2-ethylhexylphosphonic acid;hexadecylphosphonic acid has a molecular weight of 500.64 g/mol, XLogP of 8.03, 21 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexylphosphonic acid;hexadecylphosphonic acid is sourced from PubChem (CID 88748715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).