ethoxy(3-methylbuta-1,2-dienyl)phosphinic acid

C7H13O3P — CID 25214091

IUPACethoxy(3-methylbuta-1,2-dienyl)phosphinic acid
SMILESCCOP(=O)(O)C=C=C(C)C
InChIInChI=1S/C7H13O3P/c1-4-10-11(8,9)6-5-7(2)3/h6H,4H2,1-3H3,(H,8,9)
InChIKeyWVJIXUZWMSUCDX-UHFFFAOYSA-N
MW176.15 g/mol
LogP2.29
Rot. Bonds3

About ethoxy(3-methylbuta-1,2-dienyl)phosphinic acid

ethoxy(3-methylbuta-1,2-dienyl)phosphinic acid (PubChem CID 25214091) has the molecular formula C7H13O3P and a molecular weight of 176.15 g/mol. Its IUPAC name is ethoxy(3-methylbuta-1,2-dienyl)phosphinic acid.

Molecular Properties

Compound Nameethoxy(3-methylbuta-1,2-dienyl)phosphinic acid
PubChem CID25214091
Molecular FormulaC7H13O3P
Molecular Weight176.15 g/mol
Exact Mass176.06
IUPAC Nameethoxy(3-methylbuta-1,2-dienyl)phosphinic acid
SMILESCCOP(=O)(O)C=C=C(C)C
InChIInChI=1S/C7H13O3P/c1-4-10-11(8,9)6-5-7(2)3/h6H,4H2,1-3H3,(H,8,9)
InChIKeyWVJIXUZWMSUCDX-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.15
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethoxy(3-methylbuta-1,2-dienyl)phosphinic acid?
The IUPAC name of ethoxy(3-methylbuta-1,2-dienyl)phosphinic acid (CID 25214091) is ethoxy(3-methylbuta-1,2-dienyl)phosphinic acid.
What is the SMILES notation for ethoxy(3-methylbuta-1,2-dienyl)phosphinic acid?
The canonical SMILES for ethoxy(3-methylbuta-1,2-dienyl)phosphinic acid is CCOP(=O)(O)C=C=C(C)C.
What is the InChIKey of ethoxy(3-methylbuta-1,2-dienyl)phosphinic acid?
The InChIKey is WVJIXUZWMSUCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O3P/c1-4-10-11(8,9)6-5-7(2)3/h6H,4H2,1-3H3,(H,8,9).
What are the key properties of ethoxy(3-methylbuta-1,2-dienyl)phosphinic acid?
ethoxy(3-methylbuta-1,2-dienyl)phosphinic acid has a molecular weight of 176.15 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy(3-methylbuta-1,2-dienyl)phosphinic acid is sourced from PubChem (CID 25214091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).