(3-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxopropanoate

C20H26O3 — CID 14631357

IUPAC(3-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxopropanoate
SMILESCC(=O)C(=O)OC1C(Cc2ccccc2)C2CCC1(C)C2(C)C
InChIInChI=1S/C20H26O3/c1-13(21)18(22)23-17-15(12-14-8-6-5-7-9-14)16-10-11-20(17,4)19(16,2)3/h5-9,15-17H,10-12H2,1-4H3
InChIKeyFCRYJZYBSWHWEM-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.80
Rot. Bonds4

About (3-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxopropanoate

(3-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxopropanoate (PubChem CID 14631357) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (3-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxopropanoate.

Molecular Properties

Compound Name(3-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxopropanoate
PubChem CID14631357
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(3-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxopropanoate
SMILESCC(=O)C(=O)OC1C(Cc2ccccc2)C2CCC1(C)C2(C)C
InChIInChI=1S/C20H26O3/c1-13(21)18(22)23-17-15(12-14-8-6-5-7-9-14)16-10-11-20(17,4)19(16,2)3/h5-9,15-17H,10-12H2,1-4H3
InChIKeyFCRYJZYBSWHWEM-UHFFFAOYSA-N
XLogP3.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxopropanoate?
The IUPAC name of (3-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxopropanoate (CID 14631357) is (3-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxopropanoate.
What is the SMILES notation for (3-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxopropanoate?
The canonical SMILES for (3-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxopropanoate is CC(=O)C(=O)OC1C(Cc2ccccc2)C2CCC1(C)C2(C)C.
What is the InChIKey of (3-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxopropanoate?
The InChIKey is FCRYJZYBSWHWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-13(21)18(22)23-17-15(12-14-8-6-5-7-9-14)16-10-11-20(17,4)19(16,2)3/h5-9,15-17H,10-12H2,1-4H3.
What are the key properties of (3-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxopropanoate?
(3-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxopropanoate has a molecular weight of 314.43 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxopropanoate is sourced from PubChem (CID 14631357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).