2,2-bis(3-methylphenyl)ethylphosphonic acid

C16H19O3P — CID 118195001

IUPAC2,2-bis(3-methylphenyl)ethylphosphonic acid
SMILESCc1cccc(C(CP(=O)(O)O)c2cccc(C)c2)c1
InChIInChI=1S/C16H19O3P/c1-12-5-3-7-14(9-12)16(11-20(17,18)19)15-8-4-6-13(2)10-15/h3-10,16H,11H2,1-2H3,(H2,17,18,19)
InChIKeyNONWEVIQNKLMLR-UHFFFAOYSA-N
MW290.30 g/mol
LogP3.61
Rot. Bonds4

About 2,2-bis(3-methylphenyl)ethylphosphonic acid

2,2-bis(3-methylphenyl)ethylphosphonic acid (PubChem CID 118195001) has the molecular formula C16H19O3P and a molecular weight of 290.30 g/mol. Its IUPAC name is 2,2-bis(3-methylphenyl)ethylphosphonic acid.

Molecular Properties

Compound Name2,2-bis(3-methylphenyl)ethylphosphonic acid
PubChem CID118195001
Molecular FormulaC16H19O3P
Molecular Weight290.30 g/mol
Exact Mass290.11
IUPAC Name2,2-bis(3-methylphenyl)ethylphosphonic acid
SMILESCc1cccc(C(CP(=O)(O)O)c2cccc(C)c2)c1
InChIInChI=1S/C16H19O3P/c1-12-5-3-7-14(9-12)16(11-20(17,18)19)15-8-4-6-13(2)10-15/h3-10,16H,11H2,1-2H3,(H2,17,18,19)
InChIKeyNONWEVIQNKLMLR-UHFFFAOYSA-N
XLogP3.61
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 53.61
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

2,2-bis(3-methylphenyl)ethylphosphane
CID 175045111
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
(3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid
CID 42073733
2-(3-methylphenyl)propan-1-ol
CID 21478686
3-(3-methylphenyl)-2-oxobutanoic acid
CID 15158864
2-amino-2-(3-methylphenyl)acetic acid;hydrochloride
CID 24730259
2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62352736
(1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol
CID 23420875
2-(3-methylphenyl)-3-trimethylsilylpropanoic acid
CID 106322983

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3-methylphenyl)ethylphosphonic acid?
The IUPAC name of 2,2-bis(3-methylphenyl)ethylphosphonic acid (CID 118195001) is 2,2-bis(3-methylphenyl)ethylphosphonic acid.
What is the SMILES notation for 2,2-bis(3-methylphenyl)ethylphosphonic acid?
The canonical SMILES for 2,2-bis(3-methylphenyl)ethylphosphonic acid is Cc1cccc(C(CP(=O)(O)O)c2cccc(C)c2)c1.
What is the InChIKey of 2,2-bis(3-methylphenyl)ethylphosphonic acid?
The InChIKey is NONWEVIQNKLMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O3P/c1-12-5-3-7-14(9-12)16(11-20(17,18)19)15-8-4-6-13(2)10-15/h3-10,16H,11H2,1-2H3,(H2,17,18,19).
What are the key properties of 2,2-bis(3-methylphenyl)ethylphosphonic acid?
2,2-bis(3-methylphenyl)ethylphosphonic acid has a molecular weight of 290.30 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3-methylphenyl)ethylphosphonic acid is sourced from PubChem (CID 118195001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).