[3-methyl-3-(2-oxocyclohexyl)butyl]phosphonic acid

C11H21O4P — CID 70544910

IUPAC[3-methyl-3-(2-oxocyclohexyl)butyl]phosphonic acid
SMILESCC(C)(CCP(=O)(O)O)C1CCCCC1=O
InChIInChI=1S/C11H21O4P/c1-11(2,7-8-16(13,14)15)9-5-3-4-6-10(9)12/h9H,3-8H2,1-2H3,(H2,13,14,15)
InChIKeyJAIRDXDHBIBPKM-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.34
Rot. Bonds4

About [3-methyl-3-(2-oxocyclohexyl)butyl]phosphonic acid

[3-methyl-3-(2-oxocyclohexyl)butyl]phosphonic acid (PubChem CID 70544910) has the molecular formula C11H21O4P and a molecular weight of 248.26 g/mol. Its IUPAC name is [3-methyl-3-(2-oxocyclohexyl)butyl]phosphonic acid.

Molecular Properties

Compound Name[3-methyl-3-(2-oxocyclohexyl)butyl]phosphonic acid
PubChem CID70544910
Molecular FormulaC11H21O4P
Molecular Weight248.26 g/mol
Exact Mass248.12
IUPAC Name[3-methyl-3-(2-oxocyclohexyl)butyl]phosphonic acid
SMILESCC(C)(CCP(=O)(O)O)C1CCCCC1=O
InChIInChI=1S/C11H21O4P/c1-11(2,7-8-16(13,14)15)9-5-3-4-6-10(9)12/h9H,3-8H2,1-2H3,(H2,13,14,15)
InChIKeyJAIRDXDHBIBPKM-UHFFFAOYSA-N
XLogP2.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.34
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 [3-methyl-3-(2-oxocyclohexyl)butyl]phosphonic acid?
The IUPAC name of [3-methyl-3-(2-oxocyclohexyl)butyl]phosphonic acid (CID 70544910) is [3-methyl-3-(2-oxocyclohexyl)butyl]phosphonic acid.
What is the SMILES notation for [3-methyl-3-(2-oxocyclohexyl)butyl]phosphonic acid?
The canonical SMILES for [3-methyl-3-(2-oxocyclohexyl)butyl]phosphonic acid is CC(C)(CCP(=O)(O)O)C1CCCCC1=O.
What is the InChIKey of [3-methyl-3-(2-oxocyclohexyl)butyl]phosphonic acid?
The InChIKey is JAIRDXDHBIBPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O4P/c1-11(2,7-8-16(13,14)15)9-5-3-4-6-10(9)12/h9H,3-8H2,1-2H3,(H2,13,14,15).
What are the key properties of [3-methyl-3-(2-oxocyclohexyl)butyl]phosphonic acid?
[3-methyl-3-(2-oxocyclohexyl)butyl]phosphonic acid has a molecular weight of 248.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-(2-oxocyclohexyl)butyl]phosphonic acid is sourced from PubChem (CID 70544910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).