3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate

C24H24O6 — CID 87346943

IUPAC3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate
SMILESCC(C)(C)c1cccc(C(=O)O)c1O.O=C(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C13H10O3.C11H14O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-11(2,3)8-6-4-5-7(9(8)12)10(13)14/h1-10H;4-6,12H,1-3H3,(H,13,14)
InChIKeyQIJKBHQEOMJWHT-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.65
Rot. Bonds3

About 3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate

3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate (PubChem CID 87346943) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate.

Molecular Properties

Compound Name3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate
PubChem CID87346943
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate
SMILESCC(C)(C)c1cccc(C(=O)O)c1O.O=C(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C13H10O3.C11H14O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-11(2,3)8-6-4-5-7(9(8)12)10(13)14/h1-10H;4-6,12H,1-3H3,(H,13,14)
InChIKeyQIJKBHQEOMJWHT-UHFFFAOYSA-N
XLogP5.65
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-(2-hydroxypropan-2-yl)benzoic acid
CID 56991164
3-(1,1-diphenylethyl)-2-hydroxybenzoic acid
CID 139751324
2-hydroxy-3-(2-phenylbutan-2-yl)benzoic acid
CID 139750828
2-hydroxy-3-tritylbenzoic acid
CID 19779155
3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid
CID 161441578
2,3-ditert-butylbenzoic acid
CID 19875149
1-(3-tert-butyl-2-hydroxyphenyl)-2,2,2-trichloroethanone
CID 14613452
4-tert-butyl-2-methyl-5-phenoxycarbonylbenzoic acid
CID 174515106
diphenyl carbonate;ethane;molecular iodine
CID 159087497
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
CID 146554941
diphenyl carbonate;phenyl acetate
CID 90936233
barium(2+);3-tert-butyl-2-[(2-methylpropan-2-yl)oxy]benzoic acid;hydride
CID 174696062

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate?
The IUPAC name of 3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate (CID 87346943) is 3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate.
What is the SMILES notation for 3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate?
The canonical SMILES for 3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate is CC(C)(C)c1cccc(C(=O)O)c1O.O=C(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate?
The InChIKey is QIJKBHQEOMJWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3.C11H14O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-11(2,3)8-6-4-5-7(9(8)12)10(13)14/h1-10H;4-6,12H,1-3H3,(H,13,14).
What are the key properties of 3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate?
3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate has a molecular weight of 408.45 g/mol, XLogP of 5.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate is sourced from PubChem (CID 87346943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).