(3,5-ditert-butyl-4-hydroxyphenyl) tricyclo[2.1.1.11,3]heptane-3-carboxylate

C22H30O3 — CID 90893036

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl) tricyclo[2.1.1.11,3]heptane-3-carboxylate
SMILESCC(C)(C)c1cc(OC(=O)C23CC4(CC2C4)C3)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H30O3/c1-19(2,3)15-7-14(8-16(17(15)23)20(4,5)6)25-18(24)22-11-21(12-22)9-13(22)10-21/h7-8,13,23H,9-12H2,1-6H3
InChIKeyUDXBVUHBOIFCBN-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.08
Rot. Bonds2

About (3,5-ditert-butyl-4-hydroxyphenyl) tricyclo[2.1.1.11,3]heptane-3-carboxylate

(3,5-ditert-butyl-4-hydroxyphenyl) tricyclo[2.1.1.11,3]heptane-3-carboxylate (PubChem CID 90893036) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl) tricyclo[2.1.1.11,3]heptane-3-carboxylate.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl) tricyclo[2.1.1.11,3]heptane-3-carboxylate
PubChem CID90893036
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl) tricyclo[2.1.1.11,3]heptane-3-carboxylate
SMILESCC(C)(C)c1cc(OC(=O)C23CC4(CC2C4)C3)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H30O3/c1-19(2,3)15-7-14(8-16(17(15)23)20(4,5)6)25-18(24)22-11-21(12-22)9-13(22)10-21/h7-8,13,23H,9-12H2,1-6H3
InChIKeyUDXBVUHBOIFCBN-UHFFFAOYSA-N
XLogP5.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.08
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

(3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid
CID 174570996
(3,5-ditert-butyl-4-hydroxyphenyl) 2-(4-methylcyclohexyl)acetate
CID 90121137
(3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87998164
2,6-ditert-butyl-4-methoxyphenol
CID 10269
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
(2,2,6,6-tetramethylthian-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate
CID 19983009
(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate
CID 19892345
(3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate
CID 158750681
3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid
CID 155011051
2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)adamantane-2,6-diol
CID 15535451
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
[1-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-2,2,6,6-tetramethylpiperidin-4-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139795417

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl) tricyclo[2.1.1.11,3]heptane-3-carboxylate?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl) tricyclo[2.1.1.11,3]heptane-3-carboxylate (CID 90893036) is (3,5-ditert-butyl-4-hydroxyphenyl) tricyclo[2.1.1.11,3]heptane-3-carboxylate.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl) tricyclo[2.1.1.11,3]heptane-3-carboxylate?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl) tricyclo[2.1.1.11,3]heptane-3-carboxylate is CC(C)(C)c1cc(OC(=O)C23CC4(CC2C4)C3)cc(C(C)(C)C)c1O.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl) tricyclo[2.1.1.11,3]heptane-3-carboxylate?
The InChIKey is UDXBVUHBOIFCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3/c1-19(2,3)15-7-14(8-16(17(15)23)20(4,5)6)25-18(24)22-11-21(12-22)9-13(22)10-21/h7-8,13,23H,9-12H2,1-6H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl) tricyclo[2.1.1.11,3]heptane-3-carboxylate?
(3,5-ditert-butyl-4-hydroxyphenyl) tricyclo[2.1.1.11,3]heptane-3-carboxylate has a molecular weight of 342.48 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl) tricyclo[2.1.1.11,3]heptane-3-carboxylate is sourced from PubChem (CID 90893036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).