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

C16H25O5P — CID 168916198

IUPAC2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]benzoic acid
SMILESCC(C)(C)OP(OCc1ccccc1C(=O)O)OC(C)(C)C
InChIInChI=1S/C16H25O5P/c1-15(2,3)20-22(21-16(4,5)6)19-11-12-9-7-8-10-13(12)14(17)18/h7-10H,11H2,1-6H3,(H,17,18)
InChIKeyPTVHLKKZTAQNSM-UHFFFAOYSA-N
MW328.35 g/mol
LogP4.76
Rot. Bonds6

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

2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]benzoic acid (PubChem CID 168916198) has the molecular formula C16H25O5P and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]benzoic acid
PubChem CID168916198
Molecular FormulaC16H25O5P
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]benzoic acid
SMILESCC(C)(C)OP(OCc1ccccc1C(=O)O)OC(C)(C)C
InChIInChI=1S/C16H25O5P/c1-15(2,3)20-22(21-16(4,5)6)19-11-12-9-7-8-10-13(12)14(17)18/h7-10H,11H2,1-6H3,(H,17,18)
InChIKeyPTVHLKKZTAQNSM-UHFFFAOYSA-N
XLogP4.76
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 145267379
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2-(2-amino-2-methylpropyl)benzoic acid
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2-ethylbenzoic acid;tungsten
CID 23518478
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Frequently Asked Questions

What is the IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]benzoic acid?
The IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]benzoic acid (CID 168916198) is 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]benzoic acid.
What is the SMILES notation for 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]benzoic acid?
The canonical SMILES for 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]benzoic acid is CC(C)(C)OP(OCc1ccccc1C(=O)O)OC(C)(C)C.
What is the InChIKey of 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]benzoic acid?
The InChIKey is PTVHLKKZTAQNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25O5P/c1-15(2,3)20-22(21-16(4,5)6)19-11-12-9-7-8-10-13(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]phosphanyloxymethyl]benzoic acid?
2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]benzoic acid has a molecular weight of 328.35 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]benzoic acid is sourced from PubChem (CID 168916198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).