ethyl 1-acetyl-4-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate

C20H28O4 — CID 67669720

IUPACethyl 1-acetyl-4-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CC(OC)CC1c1c(C)cc(C)cc1C
InChIInChI=1S/C20H28O4/c1-7-24-19(22)20(15(5)21)11-16(23-6)10-17(20)18-13(3)8-12(2)9-14(18)4/h8-9,16-17H,7,10-11H2,1-6H3
InChIKeyMTPYHIFDWDLQTA-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.64
Rot. Bonds5

About ethyl 1-acetyl-4-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate

ethyl 1-acetyl-4-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate (PubChem CID 67669720) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is ethyl 1-acetyl-4-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-4-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate
PubChem CID67669720
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Nameethyl 1-acetyl-4-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CC(OC)CC1c1c(C)cc(C)cc1C
InChIInChI=1S/C20H28O4/c1-7-24-19(22)20(15(5)21)11-16(23-6)10-17(20)18-13(3)8-12(2)9-14(18)4/h8-9,16-17H,7,10-11H2,1-6H3
InChIKeyMTPYHIFDWDLQTA-UHFFFAOYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-acetyl-4-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-acetyl-4-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate (CID 67669720) is ethyl 1-acetyl-4-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-4-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-acetyl-4-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate is CCOC(=O)C1(C(C)=O)CC(OC)CC1c1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 1-acetyl-4-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate?
The InChIKey is MTPYHIFDWDLQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-7-24-19(22)20(15(5)21)11-16(23-6)10-17(20)18-13(3)8-12(2)9-14(18)4/h8-9,16-17H,7,10-11H2,1-6H3.
What are the key properties of ethyl 1-acetyl-4-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate?
ethyl 1-acetyl-4-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-4-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 67669720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).