[2-(1-fluoro-6,6-dimethyl-2-oxoheptyl)phenyl] dihydrogen phosphate

C15H22FO5P — CID 147919149

IUPAC[2-(1-fluoro-6,6-dimethyl-2-oxoheptyl)phenyl] dihydrogen phosphate
SMILESCC(C)(C)CCCC(=O)C(F)c1ccccc1OP(=O)(O)O
InChIInChI=1S/C15H22FO5P/c1-15(2,3)10-6-8-12(17)14(16)11-7-4-5-9-13(11)21-22(18,19)20/h4-5,7,9,14H,6,8,10H2,1-3H3,(H2,18,19,20)
InChIKeyIHRHTUZNCJPISR-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.95
Rot. Bonds7

About [2-(1-fluoro-6,6-dimethyl-2-oxoheptyl)phenyl] dihydrogen phosphate

[2-(1-fluoro-6,6-dimethyl-2-oxoheptyl)phenyl] dihydrogen phosphate (PubChem CID 147919149) has the molecular formula C15H22FO5P and a molecular weight of 332.31 g/mol. Its IUPAC name is [2-(1-fluoro-6,6-dimethyl-2-oxoheptyl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(1-fluoro-6,6-dimethyl-2-oxoheptyl)phenyl] dihydrogen phosphate
PubChem CID147919149
Molecular FormulaC15H22FO5P
Molecular Weight332.31 g/mol
Exact Mass332.12
IUPAC Name[2-(1-fluoro-6,6-dimethyl-2-oxoheptyl)phenyl] dihydrogen phosphate
SMILESCC(C)(C)CCCC(=O)C(F)c1ccccc1OP(=O)(O)O
InChIInChI=1S/C15H22FO5P/c1-15(2,3)10-6-8-12(17)14(16)11-7-4-5-9-13(11)21-22(18,19)20/h4-5,7,9,14H,6,8,10H2,1-3H3,(H2,18,19,20)
InChIKeyIHRHTUZNCJPISR-UHFFFAOYSA-N
XLogP3.95
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(tert-butylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate
CID 167060881
[2-[1-fluoro-2-(methylamino)-2-oxoethyl]phenyl] dihydrogen phosphate
CID 138717416
[2-[1-fluoro-2-oxo-2-(propylamino)ethyl]phenyl] dihydrogen phosphate
CID 158731813
[2-[2-[[4-(tert-butylamino)-2,4-dimethylpentan-2-yl]amino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate
CID 138717532
[2-(difluoromethyl)phenyl] dihydrogen phosphate
CID 69493795
(2-heptanoyloxyphenyl) 5,5-dimethylhexanoate
CID 90025157
N-ethyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylpentanamide
CID 58313512
(2-fluorosulfonylphenyl) dihydrogen phosphate
CID 175215288
[2,3-di(pentan-2-yl)phenyl] dihydrogen phosphate
CID 22497485
(2-heptanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024679
(2-undecanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90025358
(2-propanoyloxyphenyl) 8,8-dimethylnonanoate
CID 90024065

Frequently Asked Questions

What is the IUPAC name of [2-(1-fluoro-6,6-dimethyl-2-oxoheptyl)phenyl] dihydrogen phosphate?
The IUPAC name of [2-(1-fluoro-6,6-dimethyl-2-oxoheptyl)phenyl] dihydrogen phosphate (CID 147919149) is [2-(1-fluoro-6,6-dimethyl-2-oxoheptyl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-(1-fluoro-6,6-dimethyl-2-oxoheptyl)phenyl] dihydrogen phosphate?
The canonical SMILES for [2-(1-fluoro-6,6-dimethyl-2-oxoheptyl)phenyl] dihydrogen phosphate is CC(C)(C)CCCC(=O)C(F)c1ccccc1OP(=O)(O)O.
What is the InChIKey of [2-(1-fluoro-6,6-dimethyl-2-oxoheptyl)phenyl] dihydrogen phosphate?
The InChIKey is IHRHTUZNCJPISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FO5P/c1-15(2,3)10-6-8-12(17)14(16)11-7-4-5-9-13(11)21-22(18,19)20/h4-5,7,9,14H,6,8,10H2,1-3H3,(H2,18,19,20).
What are the key properties of [2-(1-fluoro-6,6-dimethyl-2-oxoheptyl)phenyl] dihydrogen phosphate?
[2-(1-fluoro-6,6-dimethyl-2-oxoheptyl)phenyl] dihydrogen phosphate has a molecular weight of 332.31 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-fluoro-6,6-dimethyl-2-oxoheptyl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 147919149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).