methyl 2-(4-heptan-2-ylphenyl)-5-oxocyclopentane-1-carboxylate

C20H28O3 — CID 59668222

IUPACmethyl 2-(4-heptan-2-ylphenyl)-5-oxocyclopentane-1-carboxylate
SMILESCCCCCC(C)c1ccc(C2CCC(=O)C2C(=O)OC)cc1
InChIInChI=1S/C20H28O3/c1-4-5-6-7-14(2)15-8-10-16(11-9-15)17-12-13-18(21)19(17)20(22)23-3/h8-11,14,17,19H,4-7,12-13H2,1-3H3
InChIKeyBRPJYDYIZJMDIH-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.61
Rot. Bonds7

About methyl 2-(4-heptan-2-ylphenyl)-5-oxocyclopentane-1-carboxylate

methyl 2-(4-heptan-2-ylphenyl)-5-oxocyclopentane-1-carboxylate (PubChem CID 59668222) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is methyl 2-(4-heptan-2-ylphenyl)-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-heptan-2-ylphenyl)-5-oxocyclopentane-1-carboxylate
PubChem CID59668222
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Namemethyl 2-(4-heptan-2-ylphenyl)-5-oxocyclopentane-1-carboxylate
SMILESCCCCCC(C)c1ccc(C2CCC(=O)C2C(=O)OC)cc1
InChIInChI=1S/C20H28O3/c1-4-5-6-7-14(2)15-8-10-16(11-9-15)17-12-13-18(21)19(17)20(22)23-3/h8-11,14,17,19H,4-7,12-13H2,1-3H3
InChIKeyBRPJYDYIZJMDIH-UHFFFAOYSA-N
XLogP4.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-heptan-2-ylphenyl)-5-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl 2-(4-heptan-2-ylphenyl)-5-oxocyclopentane-1-carboxylate (CID 59668222) is methyl 2-(4-heptan-2-ylphenyl)-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-(4-heptan-2-ylphenyl)-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-(4-heptan-2-ylphenyl)-5-oxocyclopentane-1-carboxylate is CCCCCC(C)c1ccc(C2CCC(=O)C2C(=O)OC)cc1.
What is the InChIKey of methyl 2-(4-heptan-2-ylphenyl)-5-oxocyclopentane-1-carboxylate?
The InChIKey is BRPJYDYIZJMDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-4-5-6-7-14(2)15-8-10-16(11-9-15)17-12-13-18(21)19(17)20(22)23-3/h8-11,14,17,19H,4-7,12-13H2,1-3H3.
What are the key properties of methyl 2-(4-heptan-2-ylphenyl)-5-oxocyclopentane-1-carboxylate?
methyl 2-(4-heptan-2-ylphenyl)-5-oxocyclopentane-1-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-heptan-2-ylphenyl)-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 59668222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).