ethyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetate

C12H20O2 — CID 21156141

IUPACethyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetate
SMILESCCOC(=O)CC1CC=C(C)C1(C)C
InChIInChI=1S/C12H20O2/c1-5-14-11(13)8-10-7-6-9(2)12(10,3)4/h6,10H,5,7-8H2,1-4H3
InChIKeyRPDFFQYGAMUWKS-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds3

About ethyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetate

ethyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetate (PubChem CID 21156141) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetate
PubChem CID21156141
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetate
SMILESCCOC(=O)CC1CC=C(C)C1(C)C
InChIInChI=1S/C12H20O2/c1-5-14-11(13)8-10-7-6-9(2)12(10,3)4/h6,10H,5,7-8H2,1-4H3
InChIKeyRPDFFQYGAMUWKS-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetate?
The IUPAC name of ethyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetate (CID 21156141) is ethyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetate?
The canonical SMILES for ethyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetate is CCOC(=O)CC1CC=C(C)C1(C)C.
What is the InChIKey of ethyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetate?
The InChIKey is RPDFFQYGAMUWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-14-11(13)8-10-7-6-9(2)12(10,3)4/h6,10H,5,7-8H2,1-4H3.
What are the key properties of ethyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetate?
ethyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetate has a molecular weight of 196.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetate is sourced from PubChem (CID 21156141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).