(4-cyclohexyl-4-methyl-2-oxopentyl)phosphonic acid

C12H23O4P — CID 67797959

IUPAC(4-cyclohexyl-4-methyl-2-oxopentyl)phosphonic acid
SMILESCC(C)(CC(=O)CP(=O)(O)O)C1CCCCC1
InChIInChI=1S/C12H23O4P/c1-12(2,10-6-4-3-5-7-10)8-11(13)9-17(14,15)16/h10H,3-9H2,1-2H3,(H2,14,15,16)
InChIKeyGKIIFCPQYRHPQK-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.73
Rot. Bonds5

About (4-cyclohexyl-4-methyl-2-oxopentyl)phosphonic acid

(4-cyclohexyl-4-methyl-2-oxopentyl)phosphonic acid (PubChem CID 67797959) has the molecular formula C12H23O4P and a molecular weight of 262.29 g/mol. Its IUPAC name is (4-cyclohexyl-4-methyl-2-oxopentyl)phosphonic acid.

Molecular Properties

Compound Name(4-cyclohexyl-4-methyl-2-oxopentyl)phosphonic acid
PubChem CID67797959
Molecular FormulaC12H23O4P
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Name(4-cyclohexyl-4-methyl-2-oxopentyl)phosphonic acid
SMILESCC(C)(CC(=O)CP(=O)(O)O)C1CCCCC1
InChIInChI=1S/C12H23O4P/c1-12(2,10-6-4-3-5-7-10)8-11(13)9-17(14,15)16/h10H,3-9H2,1-2H3,(H2,14,15,16)
InChIKeyGKIIFCPQYRHPQK-UHFFFAOYSA-N
XLogP2.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.73
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-cyclohexyl-4-methyl-2-oxopentyl)phosphonic acid?
The IUPAC name of (4-cyclohexyl-4-methyl-2-oxopentyl)phosphonic acid (CID 67797959) is (4-cyclohexyl-4-methyl-2-oxopentyl)phosphonic acid.
What is the SMILES notation for (4-cyclohexyl-4-methyl-2-oxopentyl)phosphonic acid?
The canonical SMILES for (4-cyclohexyl-4-methyl-2-oxopentyl)phosphonic acid is CC(C)(CC(=O)CP(=O)(O)O)C1CCCCC1.
What is the InChIKey of (4-cyclohexyl-4-methyl-2-oxopentyl)phosphonic acid?
The InChIKey is GKIIFCPQYRHPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O4P/c1-12(2,10-6-4-3-5-7-10)8-11(13)9-17(14,15)16/h10H,3-9H2,1-2H3,(H2,14,15,16).
What are the key properties of (4-cyclohexyl-4-methyl-2-oxopentyl)phosphonic acid?
(4-cyclohexyl-4-methyl-2-oxopentyl)phosphonic acid has a molecular weight of 262.29 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexyl-4-methyl-2-oxopentyl)phosphonic acid is sourced from PubChem (CID 67797959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).