4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate

C28H38O3 — CID 162122296

IUPAC4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C18H24O2.C10H14O/c1-3-12(2)14-6-8-16(9-7-14)20-18(19)17-11-13-4-5-15(17)10-13;1-3-8(2)9-4-6-10(11)7-5-9/h6-9,12-13,15,17H,3-5,10-11H2,1-2H3;4-8,11H,3H2,1-2H3
InChIKeyZHOPMVUEGUWSSB-UHFFFAOYSA-N
MW422.61 g/mol
LogP7.45
Rot. Bonds6

About 4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate

4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 162122296) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is 4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID162122296
Molecular FormulaC28H38O3
Molecular Weight422.61 g/mol
Exact Mass422.28
IUPAC Name4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C18H24O2.C10H14O/c1-3-12(2)14-6-8-16(9-7-14)20-18(19)17-11-13-4-5-15(17)10-13;1-3-8(2)9-4-6-10(11)7-5-9/h6-9,12-13,15,17H,3-5,10-11H2,1-2H3;4-8,11H,3H2,1-2H3
InChIKeyZHOPMVUEGUWSSB-UHFFFAOYSA-N
XLogP7.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate (CID 162122296) is 4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)C2CC3CCC2C3)cc1.
What is the InChIKey of 4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZHOPMVUEGUWSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2.C10H14O/c1-3-12(2)14-6-8-16(9-7-14)20-18(19)17-11-13-4-5-15(17)10-13;1-3-8(2)9-4-6-10(11)7-5-9/h6-9,12-13,15,17H,3-5,10-11H2,1-2H3;4-8,11H,3H2,1-2H3.
What are the key properties of 4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate?
4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 422.61 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 162122296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).