4-[2-(trioxidanyl)propan-2-yl]benzoic acid

C10H12O5 — CID 88596383

IUPAC4-[2-(trioxidanyl)propan-2-yl]benzoic acid
SMILESCC(C)(OOO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H12O5/c1-10(2,14-15-13)8-5-3-7(4-6-8)9(11)12/h3-6,13H,1-2H3,(H,11,12)
InChIKeyMQJJLALSXTYTSF-UHFFFAOYSA-N
MW212.20 g/mol
LogP2.04
Rot. Bonds4

About 4-[2-(trioxidanyl)propan-2-yl]benzoic acid

4-[2-(trioxidanyl)propan-2-yl]benzoic acid (PubChem CID 88596383) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 4-[2-(trioxidanyl)propan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(trioxidanyl)propan-2-yl]benzoic acid
PubChem CID88596383
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name4-[2-(trioxidanyl)propan-2-yl]benzoic acid
SMILESCC(C)(OOO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H12O5/c1-10(2,14-15-13)8-5-3-7(4-6-8)9(11)12/h3-6,13H,1-2H3,(H,11,12)
InChIKeyMQJJLALSXTYTSF-UHFFFAOYSA-N
XLogP2.04
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxypropan-2-yl)benzoic acid
CID 18174432
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
2-hydroperoxy-2-methylpropane;terephthalic acid
CID 160701504
4-tert-butylbenzoic acid;copper
CID 67780260
4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid
CID 158031845
4-[2-[4-(2-phenoxypropan-2-yl)phenoxy]propan-2-yl]benzoic acid
CID 142080279
CID 175176965
CID 175176965
1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one
CID 139774129
terephthalic acid
CID 160582437
4-(1-amino-1-hydroxyethyl)benzoic acid
CID 118177730
1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 19909217

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trioxidanyl)propan-2-yl]benzoic acid?
The IUPAC name of 4-[2-(trioxidanyl)propan-2-yl]benzoic acid (CID 88596383) is 4-[2-(trioxidanyl)propan-2-yl]benzoic acid.
What is the SMILES notation for 4-[2-(trioxidanyl)propan-2-yl]benzoic acid?
The canonical SMILES for 4-[2-(trioxidanyl)propan-2-yl]benzoic acid is CC(C)(OOO)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(trioxidanyl)propan-2-yl]benzoic acid?
The InChIKey is MQJJLALSXTYTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-10(2,14-15-13)8-5-3-7(4-6-8)9(11)12/h3-6,13H,1-2H3,(H,11,12).
What are the key properties of 4-[2-(trioxidanyl)propan-2-yl]benzoic acid?
4-[2-(trioxidanyl)propan-2-yl]benzoic acid has a molecular weight of 212.20 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trioxidanyl)propan-2-yl]benzoic acid is sourced from PubChem (CID 88596383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).