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

C20H26O3 — CID 18834308

IUPAC(5-methyl-2-propan-2-ylphenyl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1ccc(C(C)C)c(OC(=O)C23CCC(CC2=O)C3(C)C)c1
InChIInChI=1S/C20H26O3/c1-12(2)15-7-6-13(3)10-16(15)23-18(22)20-9-8-14(11-17(20)21)19(20,4)5/h6-7,10,12,14H,8-9,11H2,1-5H3
InChIKeyFWTOMWUWOCMRMC-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.42
Rot. Bonds3

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

(5-methyl-2-propan-2-ylphenyl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 18834308) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID18834308
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1ccc(C(C)C)c(OC(=O)C23CCC(CC2=O)C3(C)C)c1
InChIInChI=1S/C20H26O3/c1-12(2)15-7-6-13(3)10-16(15)23-18(22)20-9-8-14(11-17(20)21)19(20,4)5/h6-7,10,12,14H,8-9,11H2,1-5H3
InChIKeyFWTOMWUWOCMRMC-UHFFFAOYSA-N
XLogP4.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate (CID 18834308) is (5-methyl-2-propan-2-ylphenyl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate is Cc1ccc(C(C)C)c(OC(=O)C23CCC(CC2=O)C3(C)C)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is FWTOMWUWOCMRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-12(2)15-7-6-13(3)10-16(15)23-18(22)20-9-8-14(11-17(20)21)19(20,4)5/h6-7,10,12,14H,8-9,11H2,1-5H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate?
(5-methyl-2-propan-2-ylphenyl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 4.42, 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) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 18834308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).