phenyl 3-hydroxy-2-propan-2-ylbenzoate

C16H16O3 — CID 141297528

IUPACphenyl 3-hydroxy-2-propan-2-ylbenzoate
SMILESCC(C)c1c(O)cccc1C(=O)Oc1ccccc1
InChIInChI=1S/C16H16O3/c1-11(2)15-13(9-6-10-14(15)17)16(18)19-12-7-4-3-5-8-12/h3-11,17H,1-2H3
InChIKeyIJBYKULOEAGSLU-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.73
Rot. Bonds3

About phenyl 3-hydroxy-2-propan-2-ylbenzoate

phenyl 3-hydroxy-2-propan-2-ylbenzoate (PubChem CID 141297528) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is phenyl 3-hydroxy-2-propan-2-ylbenzoate.

Molecular Properties

Compound Namephenyl 3-hydroxy-2-propan-2-ylbenzoate
PubChem CID141297528
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Namephenyl 3-hydroxy-2-propan-2-ylbenzoate
SMILESCC(C)c1c(O)cccc1C(=O)Oc1ccccc1
InChIInChI=1S/C16H16O3/c1-11(2)15-13(9-6-10-14(15)17)16(18)19-12-7-4-3-5-8-12/h3-11,17H,1-2H3
InChIKeyIJBYKULOEAGSLU-UHFFFAOYSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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phenyl 3-hydroxy-2-methoxybenzoate
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phenyl 5-hydroxynaphthalene-1-carboxylate
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phenyl 8-hydroxynaphthalene-1-carboxylate
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diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310
phenyl 2-acetylbenzoate
CID 102060857
phenyl 2,6-di(propan-2-yl)benzoate
CID 175162380
2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6426010
benzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate
CID 161221289

Frequently Asked Questions

What is the IUPAC name of phenyl 3-hydroxy-2-propan-2-ylbenzoate?
The IUPAC name of phenyl 3-hydroxy-2-propan-2-ylbenzoate (CID 141297528) is phenyl 3-hydroxy-2-propan-2-ylbenzoate.
What is the SMILES notation for phenyl 3-hydroxy-2-propan-2-ylbenzoate?
The canonical SMILES for phenyl 3-hydroxy-2-propan-2-ylbenzoate is CC(C)c1c(O)cccc1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-hydroxy-2-propan-2-ylbenzoate?
The InChIKey is IJBYKULOEAGSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-11(2)15-13(9-6-10-14(15)17)16(18)19-12-7-4-3-5-8-12/h3-11,17H,1-2H3.
What are the key properties of phenyl 3-hydroxy-2-propan-2-ylbenzoate?
phenyl 3-hydroxy-2-propan-2-ylbenzoate has a molecular weight of 256.30 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-hydroxy-2-propan-2-ylbenzoate is sourced from PubChem (CID 141297528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).