2,2-diethylhexylphosphonic acid;ethanol

C12H29O4P — CID 157236281

IUPAC2,2-diethylhexylphosphonic acid;ethanol
SMILESCCCCC(CC)(CC)CP(=O)(O)O.CCO
InChIInChI=1S/C10H23O3P.C2H6O/c1-4-7-8-10(5-2,6-3)9-14(11,12)13;1-2-3/h4-9H2,1-3H3,(H2,11,12,13);3H,2H2,1H3
InChIKeyAURDYSFGZQYKJY-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.16
Rot. Bonds7

About 2,2-diethylhexylphosphonic acid;ethanol

2,2-diethylhexylphosphonic acid;ethanol (PubChem CID 157236281) has the molecular formula C12H29O4P and a molecular weight of 268.33 g/mol. Its IUPAC name is 2,2-diethylhexylphosphonic acid;ethanol.

Molecular Properties

Compound Name2,2-diethylhexylphosphonic acid;ethanol
PubChem CID157236281
Molecular FormulaC12H29O4P
Molecular Weight268.33 g/mol
Exact Mass268.18
IUPAC Name2,2-diethylhexylphosphonic acid;ethanol
SMILESCCCCC(CC)(CC)CP(=O)(O)O.CCO
InChIInChI=1S/C10H23O3P.C2H6O/c1-4-7-8-10(5-2,6-3)9-14(11,12)13;1-2-3/h4-9H2,1-3H3,(H2,11,12,13);3H,2H2,1H3
InChIKeyAURDYSFGZQYKJY-UHFFFAOYSA-N
XLogP3.16
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-butyl-2-ethylpropane-1,3-diol
CID 87084275
5,5-dibutylhexadecane;phosphoric acid
CID 175353536
[2-(hydroxymethyl)-2-(phosphanylmethyl)butyl]phosphonic acid
CID 59972216
carbonic acid;2,2-diethylhexyl(hexoxy)phosphinic acid
CID 88777524
5,8-dibutyl-5,8-diethyldodecane
CID 140960006
2,2-dipropylhexan-1-ol;2-ethyl-2-propylhexan-1-ol
CID 23057811
2-ethyl-2-(phosphanyloxymethyl)hexan-1-ol
CID 146506376
3-methylheptan-3-yl dihydrogen phosphate
CID 152563174
2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol
CID 157049942
2,2-bis(hydroxymethyl)nonyl dihydrogen phosphate
CID 87965684
2,2-bis(hydroxymethyl)decyl dihydrogen phosphate
CID 87965547
7-butyl-7-ethyltetradecane
CID 174665936

Frequently Asked Questions

What is the IUPAC name of 2,2-diethylhexylphosphonic acid;ethanol?
The IUPAC name of 2,2-diethylhexylphosphonic acid;ethanol (CID 157236281) is 2,2-diethylhexylphosphonic acid;ethanol.
What is the SMILES notation for 2,2-diethylhexylphosphonic acid;ethanol?
The canonical SMILES for 2,2-diethylhexylphosphonic acid;ethanol is CCCCC(CC)(CC)CP(=O)(O)O.CCO.
What is the InChIKey of 2,2-diethylhexylphosphonic acid;ethanol?
The InChIKey is AURDYSFGZQYKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23O3P.C2H6O/c1-4-7-8-10(5-2,6-3)9-14(11,12)13;1-2-3/h4-9H2,1-3H3,(H2,11,12,13);3H,2H2,1H3.
What are the key properties of 2,2-diethylhexylphosphonic acid;ethanol?
2,2-diethylhexylphosphonic acid;ethanol has a molecular weight of 268.33 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethylhexylphosphonic acid;ethanol is sourced from PubChem (CID 157236281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).