[2-(ethoxymethyl)-3-(phosphonomethyl)phenyl]methylphosphonic acid

C11H18O7P2 — CID 58454956

IUPAC[2-(ethoxymethyl)-3-(phosphonomethyl)phenyl]methylphosphonic acid
SMILESCCOCc1c(CP(=O)(O)O)cccc1CP(=O)(O)O
InChIInChI=1S/C11H18O7P2/c1-2-18-6-11-9(7-19(12,13)14)4-3-5-10(11)8-20(15,16)17/h3-5H,2,6-8H2,1H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyQKKCGRSGBMVXLA-UHFFFAOYSA-N
MW324.21 g/mol
LogP1.58
Rot. Bonds7

About [2-(ethoxymethyl)-3-(phosphonomethyl)phenyl]methylphosphonic acid

[2-(ethoxymethyl)-3-(phosphonomethyl)phenyl]methylphosphonic acid (PubChem CID 58454956) has the molecular formula C11H18O7P2 and a molecular weight of 324.21 g/mol. Its IUPAC name is [2-(ethoxymethyl)-3-(phosphonomethyl)phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[2-(ethoxymethyl)-3-(phosphonomethyl)phenyl]methylphosphonic acid
PubChem CID58454956
Molecular FormulaC11H18O7P2
Molecular Weight324.21 g/mol
Exact Mass324.05
IUPAC Name[2-(ethoxymethyl)-3-(phosphonomethyl)phenyl]methylphosphonic acid
SMILESCCOCc1c(CP(=O)(O)O)cccc1CP(=O)(O)O
InChIInChI=1S/C11H18O7P2/c1-2-18-6-11-9(7-19(12,13)14)4-3-5-10(11)8-20(15,16)17/h3-5H,2,6-8H2,1H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyQKKCGRSGBMVXLA-UHFFFAOYSA-N
XLogP1.58
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-ethylphenyl)methylphosphonic acid
CID 70598773
(2,3-diethylphenyl)methyl-ethoxyphosphinic acid
CID 118483625
[5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid
CID 102099727
(1-ethoxynaphthalen-2-yl)methylphosphonic acid
CID 152656147
1,2-bis(ethoxymethyl)-3-phenylbenzene
CID 67372084
2-[2-(phosphonomethyl)phenyl]acetic acid
CID 19803397
(2-chlorophenyl)methylphosphonic acid
CID 23356121
(2-fluorophenyl)methylphosphonic acid
CID 14926086
[3-(2-ethylbutanoyl)-2-hydroxyphenyl]methylphosphonic acid
CID 67236891
CID 86730690
CID 86730690
benzyl dihydrogen phosphate;ethoxyethane
CID 67119526
[4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid
CID 154322233

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxymethyl)-3-(phosphonomethyl)phenyl]methylphosphonic acid?
The IUPAC name of [2-(ethoxymethyl)-3-(phosphonomethyl)phenyl]methylphosphonic acid (CID 58454956) is [2-(ethoxymethyl)-3-(phosphonomethyl)phenyl]methylphosphonic acid.
What is the SMILES notation for [2-(ethoxymethyl)-3-(phosphonomethyl)phenyl]methylphosphonic acid?
The canonical SMILES for [2-(ethoxymethyl)-3-(phosphonomethyl)phenyl]methylphosphonic acid is CCOCc1c(CP(=O)(O)O)cccc1CP(=O)(O)O.
What is the InChIKey of [2-(ethoxymethyl)-3-(phosphonomethyl)phenyl]methylphosphonic acid?
The InChIKey is QKKCGRSGBMVXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O7P2/c1-2-18-6-11-9(7-19(12,13)14)4-3-5-10(11)8-20(15,16)17/h3-5H,2,6-8H2,1H3,(H2,12,13,14)(H2,15,16,17).
What are the key properties of [2-(ethoxymethyl)-3-(phosphonomethyl)phenyl]methylphosphonic acid?
[2-(ethoxymethyl)-3-(phosphonomethyl)phenyl]methylphosphonic acid has a molecular weight of 324.21 g/mol, XLogP of 1.58, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxymethyl)-3-(phosphonomethyl)phenyl]methylphosphonic acid is sourced from PubChem (CID 58454956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).