[4-(2-methylpropoxy)benzoyl]phosphonic acid

C11H15O5P — CID 170613482

IUPAC[4-(2-methylpropoxy)benzoyl]phosphonic acid
SMILESCC(C)COc1ccc(C(=O)P(=O)(O)O)cc1
InChIInChI=1S/C11H15O5P/c1-8(2)7-16-10-5-3-9(4-6-10)11(12)17(13,14)15/h3-6,8H,7H2,1-2H3,(H2,13,14,15)
InChIKeyWIGYVLACVDMZOA-UHFFFAOYSA-N
MW258.21 g/mol
LogP2.04
Rot. Bonds5

About [4-(2-methylpropoxy)benzoyl]phosphonic acid

[4-(2-methylpropoxy)benzoyl]phosphonic acid (PubChem CID 170613482) has the molecular formula C11H15O5P and a molecular weight of 258.21 g/mol. Its IUPAC name is [4-(2-methylpropoxy)benzoyl]phosphonic acid.

Molecular Properties

Compound Name[4-(2-methylpropoxy)benzoyl]phosphonic acid
PubChem CID170613482
Molecular FormulaC11H15O5P
Molecular Weight258.21 g/mol
Exact Mass258.07
IUPAC Name[4-(2-methylpropoxy)benzoyl]phosphonic acid
SMILESCC(C)COc1ccc(C(=O)P(=O)(O)O)cc1
InChIInChI=1S/C11H15O5P/c1-8(2)7-16-10-5-3-9(4-6-10)11(12)17(13,14)15/h3-6,8H,7H2,1-2H3,(H2,13,14,15)
InChIKeyWIGYVLACVDMZOA-UHFFFAOYSA-N
XLogP2.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 52.04
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

4-(2-methylpropoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4937273
1-[4-(2-methylpropoxy)phenyl]ethanone
CID 2063678
(4-methoxyphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 5023093
(4-methylphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 786610
N,N-diethyl-4-(2-methylpropoxy)benzamide
CID 60635917
4-(2-methylpropoxy)-N-[3-[[4-(2-methylpropoxy)benzoyl]amino]propyl]benzamide
CID 4938333
3-methoxy-1-[4-(2-methylpropoxy)phenyl]propan-1-one
CID 82050414
N-(3-hydroxy-2-methylpropyl)-4-(2-methylpropoxy)benzamide
CID 65032098
4-(2-methylpropoxy)-N-[8-[[4-(2-methylpropoxy)benzoyl]amino]octyl]benzamide
CID 17233376
4-tert-butyl-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4930158
N'-[4-(2-methylpropoxy)benzoyl]-4-propan-2-ylbenzohydrazide
CID 17177578
N-[(2S)-butan-2-yl]-4-(2-methylpropoxy)benzamide
CID 41370977

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropoxy)benzoyl]phosphonic acid?
The IUPAC name of [4-(2-methylpropoxy)benzoyl]phosphonic acid (CID 170613482) is [4-(2-methylpropoxy)benzoyl]phosphonic acid.
What is the SMILES notation for [4-(2-methylpropoxy)benzoyl]phosphonic acid?
The canonical SMILES for [4-(2-methylpropoxy)benzoyl]phosphonic acid is CC(C)COc1ccc(C(=O)P(=O)(O)O)cc1.
What is the InChIKey of [4-(2-methylpropoxy)benzoyl]phosphonic acid?
The InChIKey is WIGYVLACVDMZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15O5P/c1-8(2)7-16-10-5-3-9(4-6-10)11(12)17(13,14)15/h3-6,8H,7H2,1-2H3,(H2,13,14,15).
What are the key properties of [4-(2-methylpropoxy)benzoyl]phosphonic acid?
[4-(2-methylpropoxy)benzoyl]phosphonic acid has a molecular weight of 258.21 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropoxy)benzoyl]phosphonic acid is sourced from PubChem (CID 170613482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).