[2-ethyl-4-(phosphonomethyl)phenyl]methylphosphonic acid

C10H16O6P2 — CID 88617789

IUPAC[2-ethyl-4-(phosphonomethyl)phenyl]methylphosphonic acid
SMILESCCc1cc(CP(=O)(O)O)ccc1CP(=O)(O)O
InChIInChI=1S/C10H16O6P2/c1-2-9-5-8(6-17(11,12)13)3-4-10(9)7-18(14,15)16/h3-5H,2,6-7H2,1H3,(H2,11,12,13)(H2,14,15,16)
InChIKeySEOWPNBKNYBXQA-UHFFFAOYSA-N
MW294.18 g/mol
LogP1.60
Rot. Bonds5

About [2-ethyl-4-(phosphonomethyl)phenyl]methylphosphonic acid

[2-ethyl-4-(phosphonomethyl)phenyl]methylphosphonic acid (PubChem CID 88617789) has the molecular formula C10H16O6P2 and a molecular weight of 294.18 g/mol. Its IUPAC name is [2-ethyl-4-(phosphonomethyl)phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[2-ethyl-4-(phosphonomethyl)phenyl]methylphosphonic acid
PubChem CID88617789
Molecular FormulaC10H16O6P2
Molecular Weight294.18 g/mol
Exact Mass294.04
IUPAC Name[2-ethyl-4-(phosphonomethyl)phenyl]methylphosphonic acid
SMILESCCc1cc(CP(=O)(O)O)ccc1CP(=O)(O)O
InChIInChI=1S/C10H16O6P2/c1-2-9-5-8(6-17(11,12)13)3-4-10(9)7-18(14,15)16/h3-5H,2,6-7H2,1H3,(H2,11,12,13)(H2,14,15,16)
InChIKeySEOWPNBKNYBXQA-UHFFFAOYSA-N
XLogP1.60
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-Biphenyl-4-yl-1-phosphono-butyl)-phosphonic acid
CID 10067729
Tetrapotassium;dioxido-oxo-[4-(4-phenylphenyl)-1-phosphonatobutyl]-lambda5-phosphane
CID 24805768
2-Methylbenzylphosphonic acid
CID 568918
[4-Biphenyl-4-yl-1-(hydroxy-methyl-phosphinoyl)-butyl]-phosphonic acid
CID 9999079
p-Xylylenediphosphonic Acid
CID 155037
(2-(Phosphonomethyl)phenyl)methylphosphonic acid
CID 12471823
m-Xylylenediphosphonic Acid
CID 19352865
[4-(4-Phenylphenyl)-1-phosphonatobutyl]phosphonate
CID 56947056
[Fluoro-[3-[fluoro(phosphono)methyl]phenyl]methyl]phosphonic acid
CID 9972116
({5-[Difluoro(phosphono)methyl]-2,4-dimethylphenyl}difluoromethyl)phosphonic acid
CID 9976126
[4-Biphenyl-4-yl-1-(hydroxy-methoxymethyl-phosphinoyl)-butyl]-phosphonic acid
CID 10475964
tetrasodium;[(4E)-5,9-dimethyl-1-[3-(3-methylbut-2-enyl)phenyl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-lambda5-phosphane
CID 25207861

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-4-(phosphonomethyl)phenyl]methylphosphonic acid?
The IUPAC name of [2-ethyl-4-(phosphonomethyl)phenyl]methylphosphonic acid (CID 88617789) is [2-ethyl-4-(phosphonomethyl)phenyl]methylphosphonic acid.
What is the SMILES notation for [2-ethyl-4-(phosphonomethyl)phenyl]methylphosphonic acid?
The canonical SMILES for [2-ethyl-4-(phosphonomethyl)phenyl]methylphosphonic acid is CCc1cc(CP(=O)(O)O)ccc1CP(=O)(O)O.
What is the InChIKey of [2-ethyl-4-(phosphonomethyl)phenyl]methylphosphonic acid?
The InChIKey is SEOWPNBKNYBXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6P2/c1-2-9-5-8(6-17(11,12)13)3-4-10(9)7-18(14,15)16/h3-5H,2,6-7H2,1H3,(H2,11,12,13)(H2,14,15,16).
What are the key properties of [2-ethyl-4-(phosphonomethyl)phenyl]methylphosphonic acid?
[2-ethyl-4-(phosphonomethyl)phenyl]methylphosphonic acid has a molecular weight of 294.18 g/mol, XLogP of 1.60, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-4-(phosphonomethyl)phenyl]methylphosphonic acid is sourced from PubChem (CID 88617789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).