[1-(3-methylbut-1-ynyl)cyclopentyl] 2-methylprop-2-enoate

C14H20O2 — CID 167137204

IUPAC[1-(3-methylbut-1-ynyl)cyclopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C#CC(C)C)CCCC1
InChIInChI=1S/C14H20O2/c1-11(2)7-10-14(8-5-6-9-14)16-13(15)12(3)4/h11H,3,5-6,8-9H2,1-2,4H3
InChIKeyMZALGBIFOLGMAB-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.08
Rot. Bonds2

About [1-(3-methylbut-1-ynyl)cyclopentyl] 2-methylprop-2-enoate

[1-(3-methylbut-1-ynyl)cyclopentyl] 2-methylprop-2-enoate (PubChem CID 167137204) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is [1-(3-methylbut-1-ynyl)cyclopentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(3-methylbut-1-ynyl)cyclopentyl] 2-methylprop-2-enoate
PubChem CID167137204
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name[1-(3-methylbut-1-ynyl)cyclopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C#CC(C)C)CCCC1
InChIInChI=1S/C14H20O2/c1-11(2)7-10-14(8-5-6-9-14)16-13(15)12(3)4/h11H,3,5-6,8-9H2,1-2,4H3
InChIKeyMZALGBIFOLGMAB-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1-(3-methylbut-1-ynyl)cyclopentyl] 2-methylprop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

1-hydroperoxy-1-(3-methylbut-1-ynyl)cyclohexane
CID 23263634
[1,2-dihydroxy-2-(2-methylprop-2-enoyloxy)cyclohexyl] 2-methylprop-2-enoate
CID 140677617
[1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate
CID 140866507
1-[1-(2-methylprop-2-enoyloxy)cyclopentyl]ethyl 2,2-dimethylpropanoate
CID 90362040
[1-(4-hydroxyphenyl)cyclopentyl] 2-methylprop-2-enoate
CID 168800149
methyl 2-(2-methylprop-2-enoyloxy)-2-propan-2-ylcyclohexane-1-carboxylate
CID 135226801
[1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate
CID 90250893
[1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate
CID 58999843
[1-(2-methylbutan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 139892323
(2-cyclopentyl-1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate
CID 171726372
[1-(2,2,3,3,4,4,4-heptafluorobutyl)cyclopentyl] 2-methylprop-2-enoate
CID 130411163
1-bicyclo[6.2.2]dodecanyl 2-methylprop-2-enoate
CID 164546621

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylbut-1-ynyl)cyclopentyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(3-methylbut-1-ynyl)cyclopentyl] 2-methylprop-2-enoate (CID 167137204) is [1-(3-methylbut-1-ynyl)cyclopentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(3-methylbut-1-ynyl)cyclopentyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(3-methylbut-1-ynyl)cyclopentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C#CC(C)C)CCCC1.
What is the InChIKey of [1-(3-methylbut-1-ynyl)cyclopentyl] 2-methylprop-2-enoate?
The InChIKey is MZALGBIFOLGMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-11(2)7-10-14(8-5-6-9-14)16-13(15)12(3)4/h11H,3,5-6,8-9H2,1-2,4H3.
What are the key properties of [1-(3-methylbut-1-ynyl)cyclopentyl] 2-methylprop-2-enoate?
[1-(3-methylbut-1-ynyl)cyclopentyl] 2-methylprop-2-enoate has a molecular weight of 220.31 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylbut-1-ynyl)cyclopentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 167137204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).