propan-2-yl 1-[(4-tert-butylphenyl)methyl]-2-oxocyclopentane-1-carboxylate

C20H28O3 — CID 67705067

IUPACpropan-2-yl 1-[(4-tert-butylphenyl)methyl]-2-oxocyclopentane-1-carboxylate
SMILESCC(C)OC(=O)C1(Cc2ccc(C(C)(C)C)cc2)CCCC1=O
InChIInChI=1S/C20H28O3/c1-14(2)23-18(22)20(12-6-7-17(20)21)13-15-8-10-16(11-9-15)19(3,4)5/h8-11,14H,6-7,12-13H2,1-5H3
InChIKeyZJOHTVVGOJLSOM-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.22
Rot. Bonds4

About propan-2-yl 1-[(4-tert-butylphenyl)methyl]-2-oxocyclopentane-1-carboxylate

propan-2-yl 1-[(4-tert-butylphenyl)methyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 67705067) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is propan-2-yl 1-[(4-tert-butylphenyl)methyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[(4-tert-butylphenyl)methyl]-2-oxocyclopentane-1-carboxylate
PubChem CID67705067
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Namepropan-2-yl 1-[(4-tert-butylphenyl)methyl]-2-oxocyclopentane-1-carboxylate
SMILESCC(C)OC(=O)C1(Cc2ccc(C(C)(C)C)cc2)CCCC1=O
InChIInChI=1S/C20H28O3/c1-14(2)23-18(22)20(12-6-7-17(20)21)13-15-8-10-16(11-9-15)19(3,4)5/h8-11,14H,6-7,12-13H2,1-5H3
InChIKeyZJOHTVVGOJLSOM-UHFFFAOYSA-N
XLogP4.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[(4-tert-butylphenyl)methyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of propan-2-yl 1-[(4-tert-butylphenyl)methyl]-2-oxocyclopentane-1-carboxylate (CID 67705067) is propan-2-yl 1-[(4-tert-butylphenyl)methyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for propan-2-yl 1-[(4-tert-butylphenyl)methyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for propan-2-yl 1-[(4-tert-butylphenyl)methyl]-2-oxocyclopentane-1-carboxylate is CC(C)OC(=O)C1(Cc2ccc(C(C)(C)C)cc2)CCCC1=O.
What is the InChIKey of propan-2-yl 1-[(4-tert-butylphenyl)methyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is ZJOHTVVGOJLSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-14(2)23-18(22)20(12-6-7-17(20)21)13-15-8-10-16(11-9-15)19(3,4)5/h8-11,14H,6-7,12-13H2,1-5H3.
What are the key properties of propan-2-yl 1-[(4-tert-butylphenyl)methyl]-2-oxocyclopentane-1-carboxylate?
propan-2-yl 1-[(4-tert-butylphenyl)methyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[(4-tert-butylphenyl)methyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 67705067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).