4-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylbutanoic acid

C20H25O6P — CID 54093655

IUPAC4-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylbutanoic acid
SMILESCC(C)(COP(=O)(OCc1ccccc1)OCc1ccccc1)CC(=O)O
InChIInChI=1S/C20H25O6P/c1-20(2,13-19(21)22)16-26-27(23,24-14-17-9-5-3-6-10-17)25-15-18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3,(H,21,22)
InChIKeyMVPGHEMWPJOEMK-UHFFFAOYSA-N
MW392.39 g/mol
LogP5.05
Rot. Bonds11

About 4-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylbutanoic acid

4-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylbutanoic acid (PubChem CID 54093655) has the molecular formula C20H25O6P and a molecular weight of 392.39 g/mol. Its IUPAC name is 4-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylbutanoic acid
PubChem CID54093655
Molecular FormulaC20H25O6P
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Name4-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylbutanoic acid
SMILESCC(C)(COP(=O)(OCc1ccccc1)OCc1ccccc1)CC(=O)O
InChIInChI=1S/C20H25O6P/c1-20(2,13-19(21)22)16-26-27(23,24-14-17-9-5-3-6-10-17)25-15-18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3,(H,21,22)
InChIKeyMVPGHEMWPJOEMK-UHFFFAOYSA-N
XLogP5.05
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.39
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-bis(phenylmethoxy)phosphoryl-2,2-dimethylpropan-1-one
CID 23002023
dibenzyl chloromethyl phosphate;ethane
CID 144742868
4-bis(phenylmethoxy)phosphoryloxybutyl acetate
CID 67987945
1-bis(phenylmethoxy)phosphorylethanone
CID 12524609
benzyl tert-butyl hydrogen phosphate
CID 140989025
dibenzyl 3-hydroxypropyl phosphate
CID 86064803
1-bis(phenylmethoxy)phosphoryloxypropan-2-yl acetate
CID 91289517
2-phenylethyl(phenylmethoxy)phosphinic acid
CID 54325821
1-[methyl(phenylmethoxy)phosphoryl]ethanone
CID 118298808
4-benzylselanyl-3,3-dimethylbutanoic acid
CID 561464
dibenzyl benzylperoxymethyl phosphate
CID 138564478
1-bis(phenylmethoxy)phosphorylpropan-2-one
CID 176899401

Frequently Asked Questions

What is the IUPAC name of 4-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylbutanoic acid?
The IUPAC name of 4-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylbutanoic acid (CID 54093655) is 4-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylbutanoic acid is CC(C)(COP(=O)(OCc1ccccc1)OCc1ccccc1)CC(=O)O.
What is the InChIKey of 4-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylbutanoic acid?
The InChIKey is MVPGHEMWPJOEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25O6P/c1-20(2,13-19(21)22)16-26-27(23,24-14-17-9-5-3-6-10-17)25-15-18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3,(H,21,22).
What are the key properties of 4-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylbutanoic acid?
4-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylbutanoic acid has a molecular weight of 392.39 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylbutanoic acid is sourced from PubChem (CID 54093655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).