(4-ethyl-2-hydroxy-1-phosphonooctan-2-yl)phosphonic acid

C10H24O7P2 — CID 160702967

IUPAC(4-ethyl-2-hydroxy-1-phosphonooctan-2-yl)phosphonic acid
SMILESCCCCC(CC)CC(O)(CP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H24O7P2/c1-3-5-6-9(4-2)7-10(11,19(15,16)17)8-18(12,13)14/h9,11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyXGAMOVKUACKDHQ-UHFFFAOYSA-N
MW318.24 g/mol
LogP1.64
Rot. Bonds9

About (4-ethyl-2-hydroxy-1-phosphonooctan-2-yl)phosphonic acid

(4-ethyl-2-hydroxy-1-phosphonooctan-2-yl)phosphonic acid (PubChem CID 160702967) has the molecular formula C10H24O7P2 and a molecular weight of 318.24 g/mol. Its IUPAC name is (4-ethyl-2-hydroxy-1-phosphonooctan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(4-ethyl-2-hydroxy-1-phosphonooctan-2-yl)phosphonic acid
PubChem CID160702967
Molecular FormulaC10H24O7P2
Molecular Weight318.24 g/mol
Exact Mass318.10
IUPAC Name(4-ethyl-2-hydroxy-1-phosphonooctan-2-yl)phosphonic acid
SMILESCCCCC(CC)CC(O)(CP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H24O7P2/c1-3-5-6-9(4-2)7-10(11,19(15,16)17)8-18(12,13)14/h9,11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyXGAMOVKUACKDHQ-UHFFFAOYSA-N
XLogP1.64
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol
CID 23628776
(4-ethyl-6,6,6-trifluorohexyl)phosphonic acid
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5,9-diethyl-7-(1-phosphanylethyl)tridecan-7-ol
CID 140650153
decylphosphonic acid;2-ethylhexylphosphonic acid
CID 175591377
azane;[2-ethylhexyl(phosphonomethyl)amino]methylphosphonic acid
CID 138397294
2-ethylhexylphosphonic acid;hexadecylphosphonic acid
CID 88748715
azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
CID 87184341
CID 87184341
2-(2-ethylhexyl)-2-methylpropanedioyl dichloride
CID 59838559
CID 131883274
CID 131883274
aziridine;bis(2-ethylhexyl) hydrogen phosphate
CID 161127551
(5,9-diethyl-7-hydroxytridecan-7-yl)oxy-oxido-oxophosphanium
CID 57350984

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2-hydroxy-1-phosphonooctan-2-yl)phosphonic acid?
The IUPAC name of (4-ethyl-2-hydroxy-1-phosphonooctan-2-yl)phosphonic acid (CID 160702967) is (4-ethyl-2-hydroxy-1-phosphonooctan-2-yl)phosphonic acid.
What is the SMILES notation for (4-ethyl-2-hydroxy-1-phosphonooctan-2-yl)phosphonic acid?
The canonical SMILES for (4-ethyl-2-hydroxy-1-phosphonooctan-2-yl)phosphonic acid is CCCCC(CC)CC(O)(CP(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (4-ethyl-2-hydroxy-1-phosphonooctan-2-yl)phosphonic acid?
The InChIKey is XGAMOVKUACKDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24O7P2/c1-3-5-6-9(4-2)7-10(11,19(15,16)17)8-18(12,13)14/h9,11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17).
What are the key properties of (4-ethyl-2-hydroxy-1-phosphonooctan-2-yl)phosphonic acid?
(4-ethyl-2-hydroxy-1-phosphonooctan-2-yl)phosphonic acid has a molecular weight of 318.24 g/mol, XLogP of 1.64, 9 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2-hydroxy-1-phosphonooctan-2-yl)phosphonic acid is sourced from PubChem (CID 160702967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).