ethyl 3-oxo-2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl]butanoate

C16H26O3 — CID 59254228

IUPACethyl 3-oxo-2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl]butanoate
SMILESCCOC(=O)C(CCC1CC=C(C)C1(C)C)C(C)=O
InChIInChI=1S/C16H26O3/c1-6-19-15(18)14(12(3)17)10-9-13-8-7-11(2)16(13,4)5/h7,13-14H,6,8-10H2,1-5H3
InChIKeyCSKRPJZHZFTEQC-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.53
Rot. Bonds6

About ethyl 3-oxo-2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl]butanoate

ethyl 3-oxo-2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl]butanoate (PubChem CID 59254228) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 3-oxo-2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl]butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl]butanoate
PubChem CID59254228
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 3-oxo-2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl]butanoate
SMILESCCOC(=O)C(CCC1CC=C(C)C1(C)C)C(C)=O
InChIInChI=1S/C16H26O3/c1-6-19-15(18)14(12(3)17)10-9-13-8-7-11(2)16(13,4)5/h7,13-14H,6,8-10H2,1-5H3
InChIKeyCSKRPJZHZFTEQC-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl]butanoate?
The IUPAC name of ethyl 3-oxo-2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl]butanoate (CID 59254228) is ethyl 3-oxo-2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl]butanoate.
What is the SMILES notation for ethyl 3-oxo-2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl]butanoate?
The canonical SMILES for ethyl 3-oxo-2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl]butanoate is CCOC(=O)C(CCC1CC=C(C)C1(C)C)C(C)=O.
What is the InChIKey of ethyl 3-oxo-2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl]butanoate?
The InChIKey is CSKRPJZHZFTEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-6-19-15(18)14(12(3)17)10-9-13-8-7-11(2)16(13,4)5/h7,13-14H,6,8-10H2,1-5H3.
What are the key properties of ethyl 3-oxo-2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl]butanoate?
ethyl 3-oxo-2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl]butanoate has a molecular weight of 266.38 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl]butanoate is sourced from PubChem (CID 59254228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).