(4,4-dimethyl-2-oxopentyl)phosphonic acid

C7H15O4P — CID 87751295

IUPAC(4,4-dimethyl-2-oxopentyl)phosphonic acid
SMILESCC(C)(C)CC(=O)CP(=O)(O)O
InChIInChI=1S/C7H15O4P/c1-7(2,3)4-6(8)5-12(9,10)11/h4-5H2,1-3H3,(H2,9,10,11)
InChIKeyPXSUXJFFACBQBK-UHFFFAOYSA-N
MW194.17 g/mol
LogP1.17
Rot. Bonds3

About (4,4-dimethyl-2-oxopentyl)phosphonic acid

(4,4-dimethyl-2-oxopentyl)phosphonic acid (PubChem CID 87751295) has the molecular formula C7H15O4P and a molecular weight of 194.17 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxopentyl)phosphonic acid.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxopentyl)phosphonic acid
PubChem CID87751295
Molecular FormulaC7H15O4P
Molecular Weight194.17 g/mol
Exact Mass194.07
IUPAC Name(4,4-dimethyl-2-oxopentyl)phosphonic acid
SMILESCC(C)(C)CC(=O)CP(=O)(O)O
InChIInChI=1S/C7H15O4P/c1-7(2,3)4-6(8)5-12(9,10)11/h4-5H2,1-3H3,(H2,9,10,11)
InChIKeyPXSUXJFFACBQBK-UHFFFAOYSA-N
XLogP1.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 51.17
H-Bond Donors ≤ 52
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 (4,4-dimethyl-2-oxopentyl)phosphonic acid?
The IUPAC name of (4,4-dimethyl-2-oxopentyl)phosphonic acid (CID 87751295) is (4,4-dimethyl-2-oxopentyl)phosphonic acid.
What is the SMILES notation for (4,4-dimethyl-2-oxopentyl)phosphonic acid?
The canonical SMILES for (4,4-dimethyl-2-oxopentyl)phosphonic acid is CC(C)(C)CC(=O)CP(=O)(O)O.
What is the InChIKey of (4,4-dimethyl-2-oxopentyl)phosphonic acid?
The InChIKey is PXSUXJFFACBQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O4P/c1-7(2,3)4-6(8)5-12(9,10)11/h4-5H2,1-3H3,(H2,9,10,11).
What are the key properties of (4,4-dimethyl-2-oxopentyl)phosphonic acid?
(4,4-dimethyl-2-oxopentyl)phosphonic acid has a molecular weight of 194.17 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxopentyl)phosphonic acid is sourced from PubChem (CID 87751295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).