tert-butyl 4-cyclopropyl-4-methylpent-2-ynoate

C13H20O2 — CID 165462615

IUPACtert-butyl 4-cyclopropyl-4-methylpent-2-ynoate
SMILESCC(C)(C)OC(=O)C#CC(C)(C)C1CC1
InChIInChI=1S/C13H20O2/c1-12(2,3)15-11(14)8-9-13(4,5)10-6-7-10/h10H,6-7H2,1-5H3
InChIKeyRYZQYKFUTABCJE-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.77
Rot. Bonds1

About tert-butyl 4-cyclopropyl-4-methylpent-2-ynoate

tert-butyl 4-cyclopropyl-4-methylpent-2-ynoate (PubChem CID 165462615) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is tert-butyl 4-cyclopropyl-4-methylpent-2-ynoate.

Molecular Properties

Compound Nametert-butyl 4-cyclopropyl-4-methylpent-2-ynoate
PubChem CID165462615
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nametert-butyl 4-cyclopropyl-4-methylpent-2-ynoate
SMILESCC(C)(C)OC(=O)C#CC(C)(C)C1CC1
InChIInChI=1S/C13H20O2/c1-12(2,3)15-11(14)8-9-13(4,5)10-6-7-10/h10H,6-7H2,1-5H3
InChIKeyRYZQYKFUTABCJE-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyclopropyl-4-methylpent-2-ynoate?
The IUPAC name of tert-butyl 4-cyclopropyl-4-methylpent-2-ynoate (CID 165462615) is tert-butyl 4-cyclopropyl-4-methylpent-2-ynoate.
What is the SMILES notation for tert-butyl 4-cyclopropyl-4-methylpent-2-ynoate?
The canonical SMILES for tert-butyl 4-cyclopropyl-4-methylpent-2-ynoate is CC(C)(C)OC(=O)C#CC(C)(C)C1CC1.
What is the InChIKey of tert-butyl 4-cyclopropyl-4-methylpent-2-ynoate?
The InChIKey is RYZQYKFUTABCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2,3)15-11(14)8-9-13(4,5)10-6-7-10/h10H,6-7H2,1-5H3.
What are the key properties of tert-butyl 4-cyclopropyl-4-methylpent-2-ynoate?
tert-butyl 4-cyclopropyl-4-methylpent-2-ynoate has a molecular weight of 208.30 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyclopropyl-4-methylpent-2-ynoate is sourced from PubChem (CID 165462615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).