methyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)propanoate

C12H20O2 — CID 10352658

IUPACmethyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)propanoate
SMILESCOC(=O)C(C)C1CC=C(C)C1(C)C
InChIInChI=1S/C12H20O2/c1-8-6-7-10(12(8,3)4)9(2)11(13)14-5/h6,9-10H,7H2,1-5H3
InChIKeyZZGQHHICXLHBIC-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.79
Rot. Bonds2

About methyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)propanoate

methyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)propanoate (PubChem CID 10352658) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is methyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)propanoate
PubChem CID10352658
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namemethyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)propanoate
SMILESCOC(=O)C(C)C1CC=C(C)C1(C)C
InChIInChI=1S/C12H20O2/c1-8-6-7-10(12(8,3)4)9(2)11(13)14-5/h6,9-10H,7H2,1-5H3
InChIKeyZZGQHHICXLHBIC-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.79
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 methyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)propanoate?
The IUPAC name of methyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)propanoate (CID 10352658) is methyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)propanoate.
What is the SMILES notation for methyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)propanoate?
The canonical SMILES for methyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)propanoate is COC(=O)C(C)C1CC=C(C)C1(C)C.
What is the InChIKey of methyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)propanoate?
The InChIKey is ZZGQHHICXLHBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-8-6-7-10(12(8,3)4)9(2)11(13)14-5/h6,9-10H,7H2,1-5H3.
What are the key properties of methyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)propanoate?
methyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)propanoate has a molecular weight of 196.29 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)propanoate is sourced from PubChem (CID 10352658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).