2-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoic acid

C12H18O2 — CID 69171815

IUPAC2-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoic acid
SMILESCC=C(C(=O)O)C1CC=C(C)C1(C)C
InChIInChI=1S/C12H18O2/c1-5-9(11(13)14)10-7-6-8(2)12(10,3)4/h5-6,10H,7H2,1-4H3,(H,13,14)
InChIKeySLCXDFQYSGHQIO-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.01
Rot. Bonds2

About 2-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoic acid

2-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoic acid (PubChem CID 69171815) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoic acid
PubChem CID69171815
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoic acid
SMILESCC=C(C(=O)O)C1CC=C(C)C1(C)C
InChIInChI=1S/C12H18O2/c1-5-9(11(13)14)10-7-6-8(2)12(10,3)4/h5-6,10H,7H2,1-4H3,(H,13,14)
InChIKeySLCXDFQYSGHQIO-UHFFFAOYSA-N
XLogP3.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoic acid?
The IUPAC name of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoic acid (CID 69171815) is 2-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoic acid?
The canonical SMILES for 2-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoic acid is CC=C(C(=O)O)C1CC=C(C)C1(C)C.
What is the InChIKey of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoic acid?
The InChIKey is SLCXDFQYSGHQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-9(11(13)14)10-7-6-8(2)12(10,3)4/h5-6,10H,7H2,1-4H3,(H,13,14).
What are the key properties of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoic acid?
2-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoic acid has a molecular weight of 194.27 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoic acid is sourced from PubChem (CID 69171815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).