2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoic acid

C16H25O6P — CID 168825865

IUPAC2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoic acid
SMILESCC(C)(C)OP(=O)(OCc1ccccc1C(=O)O)OC(C)(C)C
InChIInChI=1S/C16H25O6P/c1-15(2,3)21-23(19,22-16(4,5)6)20-11-12-9-7-8-10-13(12)14(17)18/h7-10H,11H2,1-6H3,(H,17,18)
InChIKeyUOIQFBPETLPBBV-UHFFFAOYSA-N
MW344.34 g/mol
LogP4.64
Rot. Bonds6

About 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoic acid

2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoic acid (PubChem CID 168825865) has the molecular formula C16H25O6P and a molecular weight of 344.34 g/mol. Its IUPAC name is 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoic acid
PubChem CID168825865
Molecular FormulaC16H25O6P
Molecular Weight344.34 g/mol
Exact Mass344.14
IUPAC Name2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoic acid
SMILESCC(C)(C)OP(=O)(OCc1ccccc1C(=O)O)OC(C)(C)C
InChIInChI=1S/C16H25O6P/c1-15(2,3)21-23(19,22-16(4,5)6)20-11-12-9-7-8-10-13(12)14(17)18/h7-10H,11H2,1-6H3,(H,17,18)
InChIKeyUOIQFBPETLPBBV-UHFFFAOYSA-N
XLogP4.64
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 54.64
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

2-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987953
2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]benzoic acid
CID 168916198
ditert-butyl (2-ethyl-4-hydroxyphenyl)methyl phosphate
CID 139720617
2-ethylbenzoic acid;tungsten
CID 23518478
2-(2-methoxy-2-methylpropyl)benzoic acid
CID 117111489
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
methoxymethylbenzene;2-(methoxymethyl)benzoic acid
CID 175486457
bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate
CID 168835403
2-[(3-methoxy-3-methylbutoxy)methyl]benzoic acid
CID 106664742
2-(2-amino-2-methylpropyl)benzoic acid
CID 175240257
2-(dihydroxyphosphanyloxymethyl)benzoic acid
CID 145267379
2-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]acetic acid
CID 174393036

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoic acid?
The IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoic acid (CID 168825865) is 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoic acid.
What is the SMILES notation for 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoic acid?
The canonical SMILES for 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoic acid is CC(C)(C)OP(=O)(OCc1ccccc1C(=O)O)OC(C)(C)C.
What is the InChIKey of 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoic acid?
The InChIKey is UOIQFBPETLPBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25O6P/c1-15(2,3)21-23(19,22-16(4,5)6)20-11-12-9-7-8-10-13(12)14(17)18/h7-10H,11H2,1-6H3,(H,17,18).
What are the key properties of 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoic acid?
2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoic acid has a molecular weight of 344.34 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoic acid is sourced from PubChem (CID 168825865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).