ethoxy-(3-methyl-2-oxooct-6-ynyl)phosphinic acid

C11H19O4P — CID 88662131

IUPACethoxy-(3-methyl-2-oxooct-6-ynyl)phosphinic acid
SMILESCC#CCCC(C)C(=O)CP(=O)(O)OCC
InChIInChI=1S/C11H19O4P/c1-4-6-7-8-10(3)11(12)9-16(13,14)15-5-2/h10H,5,7-9H2,1-3H3,(H,13,14)
InChIKeyGNXXXXHMHAAJRS-UHFFFAOYSA-N
MW246.24 g/mol
LogP2.22
Rot. Bonds7

About ethoxy-(3-methyl-2-oxooct-6-ynyl)phosphinic acid

ethoxy-(3-methyl-2-oxooct-6-ynyl)phosphinic acid (PubChem CID 88662131) has the molecular formula C11H19O4P and a molecular weight of 246.24 g/mol. Its IUPAC name is ethoxy-(3-methyl-2-oxooct-6-ynyl)phosphinic acid.

Molecular Properties

Compound Nameethoxy-(3-methyl-2-oxooct-6-ynyl)phosphinic acid
PubChem CID88662131
Molecular FormulaC11H19O4P
Molecular Weight246.24 g/mol
Exact Mass246.10
IUPAC Nameethoxy-(3-methyl-2-oxooct-6-ynyl)phosphinic acid
SMILESCC#CCCC(C)C(=O)CP(=O)(O)OCC
InChIInChI=1S/C11H19O4P/c1-4-6-7-8-10(3)11(12)9-16(13,14)15-5-2/h10H,5,7-9H2,1-3H3,(H,13,14)
InChIKeyGNXXXXHMHAAJRS-UHFFFAOYSA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethoxy-(3-methyl-2-oxooct-6-ynyl)phosphinic acid?
The IUPAC name of ethoxy-(3-methyl-2-oxooct-6-ynyl)phosphinic acid (CID 88662131) is ethoxy-(3-methyl-2-oxooct-6-ynyl)phosphinic acid.
What is the SMILES notation for ethoxy-(3-methyl-2-oxooct-6-ynyl)phosphinic acid?
The canonical SMILES for ethoxy-(3-methyl-2-oxooct-6-ynyl)phosphinic acid is CC#CCCC(C)C(=O)CP(=O)(O)OCC.
What is the InChIKey of ethoxy-(3-methyl-2-oxooct-6-ynyl)phosphinic acid?
The InChIKey is GNXXXXHMHAAJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19O4P/c1-4-6-7-8-10(3)11(12)9-16(13,14)15-5-2/h10H,5,7-9H2,1-3H3,(H,13,14).
What are the key properties of ethoxy-(3-methyl-2-oxooct-6-ynyl)phosphinic acid?
ethoxy-(3-methyl-2-oxooct-6-ynyl)phosphinic acid has a molecular weight of 246.24 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-(3-methyl-2-oxooct-6-ynyl)phosphinic acid is sourced from PubChem (CID 88662131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).