5-(dimethylphosphorylmethyl)-2,2,4,4,7,7-hexamethyloctanedioic acid

C17H33O5P — CID 91520019

IUPAC5-(dimethylphosphorylmethyl)-2,2,4,4,7,7-hexamethyloctanedioic acid
SMILESCC(C)(CC(CP(C)(C)=O)C(C)(C)CC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C17H33O5P/c1-15(2,13(18)19)9-12(10-23(7,8)22)16(3,4)11-17(5,6)14(20)21/h12H,9-11H2,1-8H3,(H,18,19)(H,20,21)
InChIKeyVBGNVZTYKNMMNO-UHFFFAOYSA-N
MW348.42 g/mol
LogP4.25
Rot. Bonds9

About 5-(dimethylphosphorylmethyl)-2,2,4,4,7,7-hexamethyloctanedioic acid

5-(dimethylphosphorylmethyl)-2,2,4,4,7,7-hexamethyloctanedioic acid (PubChem CID 91520019) has the molecular formula C17H33O5P and a molecular weight of 348.42 g/mol. Its IUPAC name is 5-(dimethylphosphorylmethyl)-2,2,4,4,7,7-hexamethyloctanedioic acid.

Molecular Properties

Compound Name5-(dimethylphosphorylmethyl)-2,2,4,4,7,7-hexamethyloctanedioic acid
PubChem CID91520019
Molecular FormulaC17H33O5P
Molecular Weight348.42 g/mol
Exact Mass348.21
IUPAC Name5-(dimethylphosphorylmethyl)-2,2,4,4,7,7-hexamethyloctanedioic acid
SMILESCC(C)(CC(CP(C)(C)=O)C(C)(C)CC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C17H33O5P/c1-15(2,13(18)19)9-12(10-23(7,8)22)16(3,4)11-17(5,6)14(20)21/h12H,9-11H2,1-8H3,(H,18,19)(H,20,21)
InChIKeyVBGNVZTYKNMMNO-UHFFFAOYSA-N
XLogP4.25
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylphosphorylmethyl)-2,2,4,4,7,7-hexamethyloctanedioic acid?
The IUPAC name of 5-(dimethylphosphorylmethyl)-2,2,4,4,7,7-hexamethyloctanedioic acid (CID 91520019) is 5-(dimethylphosphorylmethyl)-2,2,4,4,7,7-hexamethyloctanedioic acid.
What is the SMILES notation for 5-(dimethylphosphorylmethyl)-2,2,4,4,7,7-hexamethyloctanedioic acid?
The canonical SMILES for 5-(dimethylphosphorylmethyl)-2,2,4,4,7,7-hexamethyloctanedioic acid is CC(C)(CC(CP(C)(C)=O)C(C)(C)CC(C)(C)C(=O)O)C(=O)O.
What is the InChIKey of 5-(dimethylphosphorylmethyl)-2,2,4,4,7,7-hexamethyloctanedioic acid?
The InChIKey is VBGNVZTYKNMMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33O5P/c1-15(2,13(18)19)9-12(10-23(7,8)22)16(3,4)11-17(5,6)14(20)21/h12H,9-11H2,1-8H3,(H,18,19)(H,20,21).
What are the key properties of 5-(dimethylphosphorylmethyl)-2,2,4,4,7,7-hexamethyloctanedioic acid?
5-(dimethylphosphorylmethyl)-2,2,4,4,7,7-hexamethyloctanedioic acid has a molecular weight of 348.42 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylphosphorylmethyl)-2,2,4,4,7,7-hexamethyloctanedioic acid is sourced from PubChem (CID 91520019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).