3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid

C13H17O4P — CID 23575529

IUPAC3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid
SMILESCc1cc(C)c(C(C)(C)CC(=O)O)c(OP=O)c1
InChIInChI=1S/C13H17O4P/c1-8-5-9(2)12(10(6-8)17-18-16)13(3,4)7-11(14)15/h5-6H,7H2,1-4H3,(H,14,15)
InChIKeyZKKPKINDEVDLEI-UHFFFAOYSA-N
MW268.25 g/mol
LogP3.64
Rot. Bonds5

About 3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid

3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid (PubChem CID 23575529) has the molecular formula C13H17O4P and a molecular weight of 268.25 g/mol. Its IUPAC name is 3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid
PubChem CID23575529
Molecular FormulaC13H17O4P
Molecular Weight268.25 g/mol
Exact Mass268.09
IUPAC Name3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid
SMILESCc1cc(C)c(C(C)(C)CC(=O)O)c(OP=O)c1
InChIInChI=1S/C13H17O4P/c1-8-5-9(2)12(10(6-8)17-18-16)13(3,4)7-11(14)15/h5-6H,7H2,1-4H3,(H,14,15)
InChIKeyZKKPKINDEVDLEI-UHFFFAOYSA-N
XLogP3.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury
CID 153400800
3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid
CID 10501488
4-(2-aminooxy-4,6-dimethylphenyl)-4-methylpentan-2-one
CID 163410720
3-(2,4-dimethoxy-6-methylphenyl)-3-methylbutanoic acid
CID 117384014
3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117430031
[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
CID 171526449
[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate
CID 140959277
5-(2,4-dimethyl-6-propan-2-yloxyphenyl)-2,5-dimethylhexan-3-one
CID 122674449
3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117395339
4-[2,4-dimethyl-6-(2-methylprop-2-enoxy)phenyl]-4-methylpentan-2-one
CID 153346340
3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid
CID 116838349
3-[2,4-dimethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyloxy]phenyl]-3-methylbutanoic acid
CID 10789852

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid (CID 23575529) is 3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid is Cc1cc(C)c(C(C)(C)CC(=O)O)c(OP=O)c1.
What is the InChIKey of 3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid?
The InChIKey is ZKKPKINDEVDLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O4P/c1-8-5-9(2)12(10(6-8)17-18-16)13(3,4)7-11(14)15/h5-6H,7H2,1-4H3,(H,14,15).
What are the key properties of 3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid?
3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid has a molecular weight of 268.25 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 23575529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).