(5-methyl-2-propan-2-ylphenyl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

C21H28O3 — CID 4861617

IUPAC(5-methyl-2-propan-2-ylphenyl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1ccc(C(C)C)c(OC(=O)C23CCC(C)(C(=O)C2)C3(C)C)c1
InChIInChI=1S/C21H28O3/c1-13(2)15-8-7-14(3)11-16(15)24-18(23)21-10-9-20(6,17(22)12-21)19(21,4)5/h7-8,11,13H,9-10,12H2,1-6H3
InChIKeyNUTZXOROFHOMJA-UHFFFAOYSA-N
MW328.45 g/mol
LogP4.81
Rot. Bonds3

About (5-methyl-2-propan-2-ylphenyl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

(5-methyl-2-propan-2-ylphenyl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 4861617) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID4861617
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1ccc(C(C)C)c(OC(=O)C23CCC(C)(C(=O)C2)C3(C)C)c1
InChIInChI=1S/C21H28O3/c1-13(2)15-8-7-14(3)11-16(15)24-18(23)21-10-9-20(6,17(22)12-21)19(21,4)5/h7-8,11,13H,9-10,12H2,1-6H3
InChIKeyNUTZXOROFHOMJA-UHFFFAOYSA-N
XLogP4.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
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 (5-methyl-2-propan-2-ylphenyl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (CID 4861617) is (5-methyl-2-propan-2-ylphenyl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is Cc1ccc(C(C)C)c(OC(=O)C23CCC(C)(C(=O)C2)C3(C)C)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is NUTZXOROFHOMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-13(2)15-8-7-14(3)11-16(15)24-18(23)21-10-9-20(6,17(22)12-21)19(21,4)5/h7-8,11,13H,9-10,12H2,1-6H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
(5-methyl-2-propan-2-ylphenyl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 4861617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).