but-3-yn-2-yl 2-methylcyclopentane-1-carboxylate

C11H16O2 — CID 131002700

IUPACbut-3-yn-2-yl 2-methylcyclopentane-1-carboxylate
SMILESC#CC(C)OC(=O)C1CCCC1C
InChIInChI=1S/C11H16O2/c1-4-9(3)13-11(12)10-7-5-6-8(10)2/h1,8-10H,5-7H2,2-3H3
InChIKeyIRRRWJIJPGRAFR-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.99
Rot. Bonds2

About but-3-yn-2-yl 2-methylcyclopentane-1-carboxylate

but-3-yn-2-yl 2-methylcyclopentane-1-carboxylate (PubChem CID 131002700) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is but-3-yn-2-yl 2-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namebut-3-yn-2-yl 2-methylcyclopentane-1-carboxylate
PubChem CID131002700
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namebut-3-yn-2-yl 2-methylcyclopentane-1-carboxylate
SMILESC#CC(C)OC(=O)C1CCCC1C
InChIInChI=1S/C11H16O2/c1-4-9(3)13-11(12)10-7-5-6-8(10)2/h1,8-10H,5-7H2,2-3H3
InChIKeyIRRRWJIJPGRAFR-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze but-3-yn-2-yl 2-methylcyclopentane-1-carboxylate 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 but-3-yn-2-yl 2-methylcyclopentane-1-carboxylate?
The IUPAC name of but-3-yn-2-yl 2-methylcyclopentane-1-carboxylate (CID 131002700) is but-3-yn-2-yl 2-methylcyclopentane-1-carboxylate.
What is the SMILES notation for but-3-yn-2-yl 2-methylcyclopentane-1-carboxylate?
The canonical SMILES for but-3-yn-2-yl 2-methylcyclopentane-1-carboxylate is C#CC(C)OC(=O)C1CCCC1C.
What is the InChIKey of but-3-yn-2-yl 2-methylcyclopentane-1-carboxylate?
The InChIKey is IRRRWJIJPGRAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-9(3)13-11(12)10-7-5-6-8(10)2/h1,8-10H,5-7H2,2-3H3.
What are the key properties of but-3-yn-2-yl 2-methylcyclopentane-1-carboxylate?
but-3-yn-2-yl 2-methylcyclopentane-1-carboxylate has a molecular weight of 180.25 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl 2-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 131002700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).