2-ethylhexylphosphonic acid;octan-2-yl nitrite

C16H36NO5P — CID 160730008

IUPAC2-ethylhexylphosphonic acid;octan-2-yl nitrite
SMILESCCCCC(CC)CP(=O)(O)O.CCCCCCC(C)ON=O
InChIInChI=1S/C8H17NO2.C8H19O3P/c1-3-4-5-6-7-8(2)11-9-10;1-3-5-6-8(4-2)7-12(9,10)11/h8H,3-7H2,1-2H3;8H,3-7H2,1-2H3,(H2,9,10,11)
InChIKeyRUFCPDPNKYQJNR-UHFFFAOYSA-N
MW353.44 g/mol
LogP5.42
Rot. Bonds13

About 2-ethylhexylphosphonic acid;octan-2-yl nitrite

2-ethylhexylphosphonic acid;octan-2-yl nitrite (PubChem CID 160730008) has the molecular formula C16H36NO5P and a molecular weight of 353.44 g/mol. Its IUPAC name is 2-ethylhexylphosphonic acid;octan-2-yl nitrite.

Molecular Properties

Compound Name2-ethylhexylphosphonic acid;octan-2-yl nitrite
PubChem CID160730008
Molecular FormulaC16H36NO5P
Molecular Weight353.44 g/mol
Exact Mass353.23
IUPAC Name2-ethylhexylphosphonic acid;octan-2-yl nitrite
SMILESCCCCC(CC)CP(=O)(O)O.CCCCCCC(C)ON=O
InChIInChI=1S/C8H17NO2.C8H19O3P/c1-3-4-5-6-7-8(2)11-9-10;1-3-5-6-8(4-2)7-12(9,10)11/h8H,3-7H2,1-2H3;8H,3-7H2,1-2H3,(H2,9,10,11)
InChIKeyRUFCPDPNKYQJNR-UHFFFAOYSA-N
XLogP5.42
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.44
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexylphosphonic acid;hexadecylphosphonic acid
CID 88748715
decylphosphonic acid;2-ethylhexylphosphonic acid
CID 175591377
sodium;hydride;octan-2-yl nitrite
CID 174389700
carboxy hydrogen carbonate;octan-2-yl nitrite
CID 174521360
2-ethylhexyl(1-iodooctan-2-yl)phosphinic acid
CID 87933013
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
2-ethylhexyl(2-methylpropoxy)phosphinic acid
CID 14088722
3,5-dimethylbenzoic acid;octan-2-yl nitrite
CID 160913925
2-hexyloctyl octan-2-yl hydrogen phosphate
CID 139608562
2-ethylhexyl octan-2-yl phosphate
CID 18459399
2-chloroheptylphosphonic acid
CID 12601850
1-phosphonododecan-2-ylphosphonic acid
CID 21074359

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexylphosphonic acid;octan-2-yl nitrite?
The IUPAC name of 2-ethylhexylphosphonic acid;octan-2-yl nitrite (CID 160730008) is 2-ethylhexylphosphonic acid;octan-2-yl nitrite.
What is the SMILES notation for 2-ethylhexylphosphonic acid;octan-2-yl nitrite?
The canonical SMILES for 2-ethylhexylphosphonic acid;octan-2-yl nitrite is CCCCC(CC)CP(=O)(O)O.CCCCCCC(C)ON=O.
What is the InChIKey of 2-ethylhexylphosphonic acid;octan-2-yl nitrite?
The InChIKey is RUFCPDPNKYQJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2.C8H19O3P/c1-3-4-5-6-7-8(2)11-9-10;1-3-5-6-8(4-2)7-12(9,10)11/h8H,3-7H2,1-2H3;8H,3-7H2,1-2H3,(H2,9,10,11).
What are the key properties of 2-ethylhexylphosphonic acid;octan-2-yl nitrite?
2-ethylhexylphosphonic acid;octan-2-yl nitrite has a molecular weight of 353.44 g/mol, XLogP of 5.42, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexylphosphonic acid;octan-2-yl nitrite is sourced from PubChem (CID 160730008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).