3-[[2-methyl-4-(nonoxymethyl)-1,3-dioxolan-2-yl]methoxy]propylphosphonic acid

C18H37O7P — CID 139440420

IUPAC3-[[2-methyl-4-(nonoxymethyl)-1,3-dioxolan-2-yl]methoxy]propylphosphonic acid
SMILESCCCCCCCCCOCC1COC(C)(COCCCP(=O)(O)O)O1
InChIInChI=1S/C18H37O7P/c1-3-4-5-6-7-8-9-11-22-14-17-15-24-18(2,25-17)16-23-12-10-13-26(19,20)21/h17H,3-16H2,1-2H3,(H2,19,20,21)
InChIKeyANJZLWRAKWXVFM-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.47
Rot. Bonds16

About 3-[[2-methyl-4-(nonoxymethyl)-1,3-dioxolan-2-yl]methoxy]propylphosphonic acid

3-[[2-methyl-4-(nonoxymethyl)-1,3-dioxolan-2-yl]methoxy]propylphosphonic acid (PubChem CID 139440420) has the molecular formula C18H37O7P and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-[[2-methyl-4-(nonoxymethyl)-1,3-dioxolan-2-yl]methoxy]propylphosphonic acid.

Molecular Properties

Compound Name3-[[2-methyl-4-(nonoxymethyl)-1,3-dioxolan-2-yl]methoxy]propylphosphonic acid
PubChem CID139440420
Molecular FormulaC18H37O7P
Molecular Weight396.46 g/mol
Exact Mass396.23
IUPAC Name3-[[2-methyl-4-(nonoxymethyl)-1,3-dioxolan-2-yl]methoxy]propylphosphonic acid
SMILESCCCCCCCCCOCC1COC(C)(COCCCP(=O)(O)O)O1
InChIInChI=1S/C18H37O7P/c1-3-4-5-6-7-8-9-11-22-14-17-15-24-18(2,25-17)16-23-12-10-13-26(19,20)21/h17H,3-16H2,1-2H3,(H2,19,20,21)
InChIKeyANJZLWRAKWXVFM-UHFFFAOYSA-N
XLogP3.47
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-4-(nonoxymethyl)-1,3-dioxolan-2-yl]methoxy]propylphosphonic acid?
The IUPAC name of 3-[[2-methyl-4-(nonoxymethyl)-1,3-dioxolan-2-yl]methoxy]propylphosphonic acid (CID 139440420) is 3-[[2-methyl-4-(nonoxymethyl)-1,3-dioxolan-2-yl]methoxy]propylphosphonic acid.
What is the SMILES notation for 3-[[2-methyl-4-(nonoxymethyl)-1,3-dioxolan-2-yl]methoxy]propylphosphonic acid?
The canonical SMILES for 3-[[2-methyl-4-(nonoxymethyl)-1,3-dioxolan-2-yl]methoxy]propylphosphonic acid is CCCCCCCCCOCC1COC(C)(COCCCP(=O)(O)O)O1.
What is the InChIKey of 3-[[2-methyl-4-(nonoxymethyl)-1,3-dioxolan-2-yl]methoxy]propylphosphonic acid?
The InChIKey is ANJZLWRAKWXVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37O7P/c1-3-4-5-6-7-8-9-11-22-14-17-15-24-18(2,25-17)16-23-12-10-13-26(19,20)21/h17H,3-16H2,1-2H3,(H2,19,20,21).
What are the key properties of 3-[[2-methyl-4-(nonoxymethyl)-1,3-dioxolan-2-yl]methoxy]propylphosphonic acid?
3-[[2-methyl-4-(nonoxymethyl)-1,3-dioxolan-2-yl]methoxy]propylphosphonic acid has a molecular weight of 396.46 g/mol, XLogP of 3.47, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-4-(nonoxymethyl)-1,3-dioxolan-2-yl]methoxy]propylphosphonic acid is sourced from PubChem (CID 139440420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).