ethyl 1-[[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate

C20H26O5 — CID 11131780

IUPACethyl 1-[[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C(C)c1ccc(CC2(C(=O)OCC)CCCC2=O)cc1
InChIInChI=1S/C20H26O5/c1-4-24-18(22)14(3)16-10-8-15(9-11-16)13-20(19(23)25-5-2)12-6-7-17(20)21/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyPSYLICHAEOTQCN-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.20
Rot. Bonds7

About ethyl 1-[[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate

ethyl 1-[[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 11131780) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is ethyl 1-[[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate
PubChem CID11131780
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Nameethyl 1-[[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C(C)c1ccc(CC2(C(=O)OCC)CCCC2=O)cc1
InChIInChI=1S/C20H26O5/c1-4-24-18(22)14(3)16-10-8-15(9-11-16)13-20(19(23)25-5-2)12-6-7-17(20)21/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyPSYLICHAEOTQCN-UHFFFAOYSA-N
XLogP3.20
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 1-[[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate (CID 11131780) is ethyl 1-[[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate is CCOC(=O)C(C)c1ccc(CC2(C(=O)OCC)CCCC2=O)cc1.
What is the InChIKey of ethyl 1-[[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is PSYLICHAEOTQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-4-24-18(22)14(3)16-10-8-15(9-11-16)13-20(19(23)25-5-2)12-6-7-17(20)21/h8-11,14H,4-7,12-13H2,1-3H3.
What are the key properties of ethyl 1-[[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate?
ethyl 1-[[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 346.42 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 11131780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).