(3-tert-butylphenyl)methoxymethylphosphonic acid

C12H19O4P — CID 126494295

IUPAC(3-tert-butylphenyl)methoxymethylphosphonic acid
SMILESCC(C)(C)c1cccc(COCP(=O)(O)O)c1
InChIInChI=1S/C12H19O4P/c1-12(2,3)11-6-4-5-10(7-11)8-16-9-17(13,14)15/h4-7H,8-9H2,1-3H3,(H2,13,14,15)
InChIKeyPBMCQXMJWLDBMH-UHFFFAOYSA-N
MW258.25 g/mol
LogP2.64
Rot. Bonds4

About (3-tert-butylphenyl)methoxymethylphosphonic acid

(3-tert-butylphenyl)methoxymethylphosphonic acid (PubChem CID 126494295) has the molecular formula C12H19O4P and a molecular weight of 258.25 g/mol. Its IUPAC name is (3-tert-butylphenyl)methoxymethylphosphonic acid.

Molecular Properties

Compound Name(3-tert-butylphenyl)methoxymethylphosphonic acid
PubChem CID126494295
Molecular FormulaC12H19O4P
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC Name(3-tert-butylphenyl)methoxymethylphosphonic acid
SMILESCC(C)(C)c1cccc(COCP(=O)(O)O)c1
InChIInChI=1S/C12H19O4P/c1-12(2,3)11-6-4-5-10(7-11)8-16-9-17(13,14)15/h4-7H,8-9H2,1-3H3,(H2,13,14,15)
InChIKeyPBMCQXMJWLDBMH-UHFFFAOYSA-N
XLogP2.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-tert-butylphenyl)methyl carbonochloridate
CID 174300484
[4-[1-[(3-tert-butylphenyl)methoxy]-2-methylpropan-2-yl]phenyl]methanol
CID 146243336
(3-tert-butylphenyl)methyl docosanoate
CID 91029911
3-methyl-3-[3-(phenylmethoxymethyl)phenyl]butanal
CID 139900892
benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
1-tert-butyl-3-(2-diphenylphosphorylethyl)benzene
CID 157079624
2-[3-(methoxymethyl)phenyl]-2-methylpropan-1-ol
CID 117284756
(3-tert-butylphenyl)methoxy-(1-hydroxypropan-2-yl)carbamic acid
CID 87444087
phenylmethoxymethylbenzene;phosphoric acid
CID 141118417
N-[(3-tert-butylphenyl)methyl]benzamide
CID 58788636
benzyl 3-tert-butylbenzoate
CID 59132221
3-(phosphonooxymethyl)benzoic acid
CID 67041186

Frequently Asked Questions

What is the IUPAC name of (3-tert-butylphenyl)methoxymethylphosphonic acid?
The IUPAC name of (3-tert-butylphenyl)methoxymethylphosphonic acid (CID 126494295) is (3-tert-butylphenyl)methoxymethylphosphonic acid.
What is the SMILES notation for (3-tert-butylphenyl)methoxymethylphosphonic acid?
The canonical SMILES for (3-tert-butylphenyl)methoxymethylphosphonic acid is CC(C)(C)c1cccc(COCP(=O)(O)O)c1.
What is the InChIKey of (3-tert-butylphenyl)methoxymethylphosphonic acid?
The InChIKey is PBMCQXMJWLDBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O4P/c1-12(2,3)11-6-4-5-10(7-11)8-16-9-17(13,14)15/h4-7H,8-9H2,1-3H3,(H2,13,14,15).
What are the key properties of (3-tert-butylphenyl)methoxymethylphosphonic acid?
(3-tert-butylphenyl)methoxymethylphosphonic acid has a molecular weight of 258.25 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butylphenyl)methoxymethylphosphonic acid is sourced from PubChem (CID 126494295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).