[2-methyl-3-[(3R)-3-methyl-2-oxocyclohexyl]pentan-2-yl]phosphonic acid

C13H25O4P — CID 22808585

IUPAC[2-methyl-3-[(3R)-3-methyl-2-oxocyclohexyl]pentan-2-yl]phosphonic acid
SMILESCCC(C1CCC[C@@H](C)C1=O)C(C)(C)P(=O)(O)O
InChIInChI=1S/C13H25O4P/c1-5-11(13(3,4)18(15,16)17)10-8-6-7-9(2)12(10)14/h9-11H,5-8H2,1-4H3,(H2,15,16,17)/t9-,10?,11?/m1/s1
InChIKeySOFNAJTVBIMFKA-KPPDAEKUSA-N
MW276.31 g/mol
LogP2.97
Rot. Bonds4

About [2-methyl-3-[(3R)-3-methyl-2-oxocyclohexyl]pentan-2-yl]phosphonic acid

[2-methyl-3-[(3R)-3-methyl-2-oxocyclohexyl]pentan-2-yl]phosphonic acid (PubChem CID 22808585) has the molecular formula C13H25O4P and a molecular weight of 276.31 g/mol. Its IUPAC name is [2-methyl-3-[(3R)-3-methyl-2-oxocyclohexyl]pentan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-methyl-3-[(3R)-3-methyl-2-oxocyclohexyl]pentan-2-yl]phosphonic acid
PubChem CID22808585
Molecular FormulaC13H25O4P
Molecular Weight276.31 g/mol
Exact Mass276.15
IUPAC Name[2-methyl-3-[(3R)-3-methyl-2-oxocyclohexyl]pentan-2-yl]phosphonic acid
SMILESCCC(C1CCC[C@@H](C)C1=O)C(C)(C)P(=O)(O)O
InChIInChI=1S/C13H25O4P/c1-5-11(13(3,4)18(15,16)17)10-8-6-7-9(2)12(10)14/h9-11H,5-8H2,1-4H3,(H2,15,16,17)/t9-,10?,11?/m1/s1
InChIKeySOFNAJTVBIMFKA-KPPDAEKUSA-N
XLogP2.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.97
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 [2-methyl-3-[(3R)-3-methyl-2-oxocyclohexyl]pentan-2-yl]phosphonic acid?
The IUPAC name of [2-methyl-3-[(3R)-3-methyl-2-oxocyclohexyl]pentan-2-yl]phosphonic acid (CID 22808585) is [2-methyl-3-[(3R)-3-methyl-2-oxocyclohexyl]pentan-2-yl]phosphonic acid.
What is the SMILES notation for [2-methyl-3-[(3R)-3-methyl-2-oxocyclohexyl]pentan-2-yl]phosphonic acid?
The canonical SMILES for [2-methyl-3-[(3R)-3-methyl-2-oxocyclohexyl]pentan-2-yl]phosphonic acid is CCC(C1CCC[C@@H](C)C1=O)C(C)(C)P(=O)(O)O.
What is the InChIKey of [2-methyl-3-[(3R)-3-methyl-2-oxocyclohexyl]pentan-2-yl]phosphonic acid?
The InChIKey is SOFNAJTVBIMFKA-KPPDAEKUSA-N. The full InChI is InChI=1S/C13H25O4P/c1-5-11(13(3,4)18(15,16)17)10-8-6-7-9(2)12(10)14/h9-11H,5-8H2,1-4H3,(H2,15,16,17)/t9-,10?,11?/m1/s1.
What are the key properties of [2-methyl-3-[(3R)-3-methyl-2-oxocyclohexyl]pentan-2-yl]phosphonic acid?
[2-methyl-3-[(3R)-3-methyl-2-oxocyclohexyl]pentan-2-yl]phosphonic acid has a molecular weight of 276.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[(3R)-3-methyl-2-oxocyclohexyl]pentan-2-yl]phosphonic acid is sourced from PubChem (CID 22808585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).