1-(4-methylphenyl)propan-2-ylphosphonic acid

C10H15O3P — CID 68827855

IUPAC1-(4-methylphenyl)propan-2-ylphosphonic acid
SMILESCc1ccc(CC(C)P(=O)(O)O)cc1
InChIInChI=1S/C10H15O3P/c1-8-3-5-10(6-4-8)7-9(2)14(11,12)13/h3-6,9H,7H2,1-2H3,(H2,11,12,13)
InChIKeyBIOQDHIJCUALIE-UHFFFAOYSA-N
MW214.20 g/mol
LogP2.10
Rot. Bonds3

About 1-(4-methylphenyl)propan-2-ylphosphonic acid

1-(4-methylphenyl)propan-2-ylphosphonic acid (PubChem CID 68827855) has the molecular formula C10H15O3P and a molecular weight of 214.20 g/mol. Its IUPAC name is 1-(4-methylphenyl)propan-2-ylphosphonic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)propan-2-ylphosphonic acid
PubChem CID68827855
Molecular FormulaC10H15O3P
Molecular Weight214.20 g/mol
Exact Mass214.08
IUPAC Name1-(4-methylphenyl)propan-2-ylphosphonic acid
SMILESCc1ccc(CC(C)P(=O)(O)O)cc1
InChIInChI=1S/C10H15O3P/c1-8-3-5-10(6-4-8)7-9(2)14(11,12)13/h3-6,9H,7H2,1-2H3,(H2,11,12,13)
InChIKeyBIOQDHIJCUALIE-UHFFFAOYSA-N
XLogP2.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methylphosphonic acid
CID 2773801
(2R)-2-methyl-3-(4-methylphenyl)propan-1-ol
CID 59708463
(2S)-2-methyl-3-(4-methylphenyl)propanal
CID 12936019
(4-methylphenyl)methylsulfonylmethylphosphonic acid
CID 141044497
1-(4-methylphenyl)-3-[4-(2-methylpropyl)phenyl]propan-2-one
CID 159697261
butan-2-yloxy-[(4-methylphenyl)methyl]phosphinic acid
CID 87175597
1-methyl-4-[(2R)-2-methylbutyl]benzene
CID 59123946
1-(2,3-dimethylpentyl)-4-methylbenzene
CID 91405313
2-[(4-methylphenyl)methyl]propanedial
CID 59310904
2-(iodomethyl)-3-(4-methylphenyl)propanoic acid
CID 11779777
4-methyl-3-[(4-methylphenyl)methyl]pent-1-en-2-amine
CID 167120568
4-methyl-3-[(4-methylphenyl)methyl]pentan-2-ol
CID 62916066

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)propan-2-ylphosphonic acid?
The IUPAC name of 1-(4-methylphenyl)propan-2-ylphosphonic acid (CID 68827855) is 1-(4-methylphenyl)propan-2-ylphosphonic acid.
What is the SMILES notation for 1-(4-methylphenyl)propan-2-ylphosphonic acid?
The canonical SMILES for 1-(4-methylphenyl)propan-2-ylphosphonic acid is Cc1ccc(CC(C)P(=O)(O)O)cc1.
What is the InChIKey of 1-(4-methylphenyl)propan-2-ylphosphonic acid?
The InChIKey is BIOQDHIJCUALIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15O3P/c1-8-3-5-10(6-4-8)7-9(2)14(11,12)13/h3-6,9H,7H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-(4-methylphenyl)propan-2-ylphosphonic acid?
1-(4-methylphenyl)propan-2-ylphosphonic acid has a molecular weight of 214.20 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)propan-2-ylphosphonic acid is sourced from PubChem (CID 68827855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).