[(3R)-3,6-dimethyl-2-oxo-6-phenylheptyl]phosphonic acid

C15H23O4P — CID 118160466

IUPAC[(3R)-3,6-dimethyl-2-oxo-6-phenylheptyl]phosphonic acid
SMILESC[C@H](CCC(C)(C)c1ccccc1)C(=O)CP(=O)(O)O
InChIInChI=1S/C15H23O4P/c1-12(14(16)11-20(17,18)19)9-10-15(2,3)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H2,17,18,19)/t12-/m1/s1
InChIKeyQGWJJALQKUQRHZ-GFCCVEGCSA-N
MW298.32 g/mol
LogP3.13
Rot. Bonds7

About [(3R)-3,6-dimethyl-2-oxo-6-phenylheptyl]phosphonic acid

[(3R)-3,6-dimethyl-2-oxo-6-phenylheptyl]phosphonic acid (PubChem CID 118160466) has the molecular formula C15H23O4P and a molecular weight of 298.32 g/mol. Its IUPAC name is [(3R)-3,6-dimethyl-2-oxo-6-phenylheptyl]phosphonic acid.

Molecular Properties

Compound Name[(3R)-3,6-dimethyl-2-oxo-6-phenylheptyl]phosphonic acid
PubChem CID118160466
Molecular FormulaC15H23O4P
Molecular Weight298.32 g/mol
Exact Mass298.13
IUPAC Name[(3R)-3,6-dimethyl-2-oxo-6-phenylheptyl]phosphonic acid
SMILESC[C@H](CCC(C)(C)c1ccccc1)C(=O)CP(=O)(O)O
InChIInChI=1S/C15H23O4P/c1-12(14(16)11-20(17,18)19)9-10-15(2,3)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H2,17,18,19)/t12-/m1/s1
InChIKeyQGWJJALQKUQRHZ-GFCCVEGCSA-N
XLogP3.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-3-phenylbutyl)phosphonic acid
CID 90027390
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CID 150218147
2,3,3,5-tetramethyl-5-phenylhexanoic acid
CID 147319190
N-(3-hydroxybutyl)-4-methyl-4-phenylpentanamide
CID 109379708
4-methoxy-2-[(4-methyl-4-phenylpentanoyl)amino]butanoic acid
CID 120703228
4-methyl-4-phenylpentaneperoxoic acid
CID 54384319
[(3S)-4-cyclohexyl-2-oxo-3-(tritylamino)butyl]phosphonic acid
CID 70082757
(2R)-4-methyl-4-phenylpentan-2-ol
CID 69029171
2-amino-4-methyl-4-phenylpentanoic acid
CID 11287233
[5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid
CID 23187092
5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,5-dimethylhexanoic acid
CID 88714569
2-phenyl-2-(phosphonomethylamino)propanoic acid
CID 69433519

Frequently Asked Questions

What is the IUPAC name of [(3R)-3,6-dimethyl-2-oxo-6-phenylheptyl]phosphonic acid?
The IUPAC name of [(3R)-3,6-dimethyl-2-oxo-6-phenylheptyl]phosphonic acid (CID 118160466) is [(3R)-3,6-dimethyl-2-oxo-6-phenylheptyl]phosphonic acid.
What is the SMILES notation for [(3R)-3,6-dimethyl-2-oxo-6-phenylheptyl]phosphonic acid?
The canonical SMILES for [(3R)-3,6-dimethyl-2-oxo-6-phenylheptyl]phosphonic acid is C[C@H](CCC(C)(C)c1ccccc1)C(=O)CP(=O)(O)O.
What is the InChIKey of [(3R)-3,6-dimethyl-2-oxo-6-phenylheptyl]phosphonic acid?
The InChIKey is QGWJJALQKUQRHZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H23O4P/c1-12(14(16)11-20(17,18)19)9-10-15(2,3)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H2,17,18,19)/t12-/m1/s1.
What are the key properties of [(3R)-3,6-dimethyl-2-oxo-6-phenylheptyl]phosphonic acid?
[(3R)-3,6-dimethyl-2-oxo-6-phenylheptyl]phosphonic acid has a molecular weight of 298.32 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3,6-dimethyl-2-oxo-6-phenylheptyl]phosphonic acid is sourced from PubChem (CID 118160466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).