[4-[(1R,3S)-3-fluoro-2-oxocyclohexyl]-4-methylpentyl]phosphonic acid

C12H22FO4P — CID 70508623

IUPAC[4-[(1R,3S)-3-fluoro-2-oxocyclohexyl]-4-methylpentyl]phosphonic acid
SMILESCC(C)(CCCP(=O)(O)O)[C@H]1CCC[C@H](F)C1=O
InChIInChI=1S/C12H22FO4P/c1-12(2,7-4-8-18(15,16)17)9-5-3-6-10(13)11(9)14/h9-10H,3-8H2,1-2H3,(H2,15,16,17)/t9-,10-/m0/s1
InChIKeyXTESEWSZVVOQLY-UWVGGRQHSA-N
MW280.28 g/mol
LogP2.68
Rot. Bonds5

About [4-[(1R,3S)-3-fluoro-2-oxocyclohexyl]-4-methylpentyl]phosphonic acid

[4-[(1R,3S)-3-fluoro-2-oxocyclohexyl]-4-methylpentyl]phosphonic acid (PubChem CID 70508623) has the molecular formula C12H22FO4P and a molecular weight of 280.28 g/mol. Its IUPAC name is [4-[(1R,3S)-3-fluoro-2-oxocyclohexyl]-4-methylpentyl]phosphonic acid.

Molecular Properties

Compound Name[4-[(1R,3S)-3-fluoro-2-oxocyclohexyl]-4-methylpentyl]phosphonic acid
PubChem CID70508623
Molecular FormulaC12H22FO4P
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name[4-[(1R,3S)-3-fluoro-2-oxocyclohexyl]-4-methylpentyl]phosphonic acid
SMILESCC(C)(CCCP(=O)(O)O)[C@H]1CCC[C@H](F)C1=O
InChIInChI=1S/C12H22FO4P/c1-12(2,7-4-8-18(15,16)17)9-5-3-6-10(13)11(9)14/h9-10H,3-8H2,1-2H3,(H2,15,16,17)/t9-,10-/m0/s1
InChIKeyXTESEWSZVVOQLY-UWVGGRQHSA-N
XLogP2.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.68
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-[(1R,3S)-3-fluoro-2-oxocyclohexyl]-4-methylpentyl]phosphonic acid?
The IUPAC name of [4-[(1R,3S)-3-fluoro-2-oxocyclohexyl]-4-methylpentyl]phosphonic acid (CID 70508623) is [4-[(1R,3S)-3-fluoro-2-oxocyclohexyl]-4-methylpentyl]phosphonic acid.
What is the SMILES notation for [4-[(1R,3S)-3-fluoro-2-oxocyclohexyl]-4-methylpentyl]phosphonic acid?
The canonical SMILES for [4-[(1R,3S)-3-fluoro-2-oxocyclohexyl]-4-methylpentyl]phosphonic acid is CC(C)(CCCP(=O)(O)O)[C@H]1CCC[C@H](F)C1=O.
What is the InChIKey of [4-[(1R,3S)-3-fluoro-2-oxocyclohexyl]-4-methylpentyl]phosphonic acid?
The InChIKey is XTESEWSZVVOQLY-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22FO4P/c1-12(2,7-4-8-18(15,16)17)9-5-3-6-10(13)11(9)14/h9-10H,3-8H2,1-2H3,(H2,15,16,17)/t9-,10-/m0/s1.
What are the key properties of [4-[(1R,3S)-3-fluoro-2-oxocyclohexyl]-4-methylpentyl]phosphonic acid?
[4-[(1R,3S)-3-fluoro-2-oxocyclohexyl]-4-methylpentyl]phosphonic acid has a molecular weight of 280.28 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,3S)-3-fluoro-2-oxocyclohexyl]-4-methylpentyl]phosphonic acid is sourced from PubChem (CID 70508623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).