tert-butyl 4-(1-hydroxycyclopentyl)but-3-ynoate

C13H20O3 — CID 102086964

IUPACtert-butyl 4-(1-hydroxycyclopentyl)but-3-ynoate
SMILESCC(C)(C)OC(=O)CC#CC1(O)CCCC1
InChIInChI=1S/C13H20O3/c1-12(2,3)16-11(14)7-6-10-13(15)8-4-5-9-13/h15H,4-5,7-9H2,1-3H3
InChIKeyPDGQKEDIXJYJHN-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.03
Rot. Bonds1

About tert-butyl 4-(1-hydroxycyclopentyl)but-3-ynoate

tert-butyl 4-(1-hydroxycyclopentyl)but-3-ynoate (PubChem CID 102086964) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl 4-(1-hydroxycyclopentyl)but-3-ynoate.

Molecular Properties

Compound Nametert-butyl 4-(1-hydroxycyclopentyl)but-3-ynoate
PubChem CID102086964
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nametert-butyl 4-(1-hydroxycyclopentyl)but-3-ynoate
SMILESCC(C)(C)OC(=O)CC#CC1(O)CCCC1
InChIInChI=1S/C13H20O3/c1-12(2,3)16-11(14)7-6-10-13(15)8-4-5-9-13/h15H,4-5,7-9H2,1-3H3
InChIKeyPDGQKEDIXJYJHN-UHFFFAOYSA-N
XLogP2.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-hydroxycyclopentyl)but-3-ynoate?
The IUPAC name of tert-butyl 4-(1-hydroxycyclopentyl)but-3-ynoate (CID 102086964) is tert-butyl 4-(1-hydroxycyclopentyl)but-3-ynoate.
What is the SMILES notation for tert-butyl 4-(1-hydroxycyclopentyl)but-3-ynoate?
The canonical SMILES for tert-butyl 4-(1-hydroxycyclopentyl)but-3-ynoate is CC(C)(C)OC(=O)CC#CC1(O)CCCC1.
What is the InChIKey of tert-butyl 4-(1-hydroxycyclopentyl)but-3-ynoate?
The InChIKey is PDGQKEDIXJYJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-12(2,3)16-11(14)7-6-10-13(15)8-4-5-9-13/h15H,4-5,7-9H2,1-3H3.
What are the key properties of tert-butyl 4-(1-hydroxycyclopentyl)but-3-ynoate?
tert-butyl 4-(1-hydroxycyclopentyl)but-3-ynoate has a molecular weight of 224.30 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-hydroxycyclopentyl)but-3-ynoate is sourced from PubChem (CID 102086964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).