2-(4-diethoxyphosphoryl-1,3-benzodioxol-5-yl)propanoic acid

C14H19O7P — CID 152757780

IUPAC2-(4-diethoxyphosphoryl-1,3-benzodioxol-5-yl)propanoic acid
SMILESCCOP(=O)(OCC)c1c(C(C)C(=O)O)ccc2c1OCO2
InChIInChI=1S/C14H19O7P/c1-4-20-22(17,21-5-2)13-10(9(3)14(15)16)6-7-11-12(13)19-8-18-11/h6-7,9H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyKRBRQUYFDOXLRL-UHFFFAOYSA-N
MW330.27 g/mol
LogP2.49
Rot. Bonds7

About 2-(4-diethoxyphosphoryl-1,3-benzodioxol-5-yl)propanoic acid

2-(4-diethoxyphosphoryl-1,3-benzodioxol-5-yl)propanoic acid (PubChem CID 152757780) has the molecular formula C14H19O7P and a molecular weight of 330.27 g/mol. Its IUPAC name is 2-(4-diethoxyphosphoryl-1,3-benzodioxol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-diethoxyphosphoryl-1,3-benzodioxol-5-yl)propanoic acid
PubChem CID152757780
Molecular FormulaC14H19O7P
Molecular Weight330.27 g/mol
Exact Mass330.09
IUPAC Name2-(4-diethoxyphosphoryl-1,3-benzodioxol-5-yl)propanoic acid
SMILESCCOP(=O)(OCC)c1c(C(C)C(=O)O)ccc2c1OCO2
InChIInChI=1S/C14H19O7P/c1-4-20-22(17,21-5-2)13-10(9(3)14(15)16)6-7-11-12(13)19-8-18-11/h6-7,9H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyKRBRQUYFDOXLRL-UHFFFAOYSA-N
XLogP2.49
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-diethoxyphosphoryl-1,3-benzodioxol-5-yl)propanoic acid?
The IUPAC name of 2-(4-diethoxyphosphoryl-1,3-benzodioxol-5-yl)propanoic acid (CID 152757780) is 2-(4-diethoxyphosphoryl-1,3-benzodioxol-5-yl)propanoic acid.
What is the SMILES notation for 2-(4-diethoxyphosphoryl-1,3-benzodioxol-5-yl)propanoic acid?
The canonical SMILES for 2-(4-diethoxyphosphoryl-1,3-benzodioxol-5-yl)propanoic acid is CCOP(=O)(OCC)c1c(C(C)C(=O)O)ccc2c1OCO2.
What is the InChIKey of 2-(4-diethoxyphosphoryl-1,3-benzodioxol-5-yl)propanoic acid?
The InChIKey is KRBRQUYFDOXLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19O7P/c1-4-20-22(17,21-5-2)13-10(9(3)14(15)16)6-7-11-12(13)19-8-18-11/h6-7,9H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of 2-(4-diethoxyphosphoryl-1,3-benzodioxol-5-yl)propanoic acid?
2-(4-diethoxyphosphoryl-1,3-benzodioxol-5-yl)propanoic acid has a molecular weight of 330.27 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-diethoxyphosphoryl-1,3-benzodioxol-5-yl)propanoic acid is sourced from PubChem (CID 152757780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).