(1-ethynylcyclobutyl) acetate

C8H10O2 — CID 101231298

IUPAC(1-ethynylcyclobutyl) acetate
SMILESC#CC1(OC(C)=O)CCC1
InChIInChI=1S/C8H10O2/c1-3-8(5-4-6-8)10-7(2)9/h1H,4-6H2,2H3
InChIKeyATWOESQGRPNUDV-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.11
Rot. Bonds1

About (1-ethynylcyclobutyl) acetate

(1-ethynylcyclobutyl) acetate (PubChem CID 101231298) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is (1-ethynylcyclobutyl) acetate.

Molecular Properties

Compound Name(1-ethynylcyclobutyl) acetate
PubChem CID101231298
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name(1-ethynylcyclobutyl) acetate
SMILESC#CC1(OC(C)=O)CCC1
InChIInChI=1S/C8H10O2/c1-3-8(5-4-6-8)10-7(2)9/h1H,4-6H2,2H3
InChIKeyATWOESQGRPNUDV-UHFFFAOYSA-N
XLogP1.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1-ethynylcyclobutyl) acetate?
The IUPAC name of (1-ethynylcyclobutyl) acetate (CID 101231298) is (1-ethynylcyclobutyl) acetate.
What is the SMILES notation for (1-ethynylcyclobutyl) acetate?
The canonical SMILES for (1-ethynylcyclobutyl) acetate is C#CC1(OC(C)=O)CCC1.
What is the InChIKey of (1-ethynylcyclobutyl) acetate?
The InChIKey is ATWOESQGRPNUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-3-8(5-4-6-8)10-7(2)9/h1H,4-6H2,2H3.
What are the key properties of (1-ethynylcyclobutyl) acetate?
(1-ethynylcyclobutyl) acetate has a molecular weight of 138.17 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethynylcyclobutyl) acetate is sourced from PubChem (CID 101231298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).