(3-ethynylcyclohept-2-en-1-yl) acetate

C11H14O2 — CID 134884627

IUPAC(3-ethynylcyclohept-2-en-1-yl) acetate
SMILESC#CC1=CC(OC(C)=O)CCCC1
InChIInChI=1S/C11H14O2/c1-3-10-6-4-5-7-11(8-10)13-9(2)12/h1,8,11H,4-7H2,2H3
InChIKeyUBFYEIZCEKLMGI-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.05
Rot. Bonds1

About (3-ethynylcyclohept-2-en-1-yl) acetate

(3-ethynylcyclohept-2-en-1-yl) acetate (PubChem CID 134884627) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (3-ethynylcyclohept-2-en-1-yl) acetate.

Molecular Properties

Compound Name(3-ethynylcyclohept-2-en-1-yl) acetate
PubChem CID134884627
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(3-ethynylcyclohept-2-en-1-yl) acetate
SMILESC#CC1=CC(OC(C)=O)CCCC1
InChIInChI=1S/C11H14O2/c1-3-10-6-4-5-7-11(8-10)13-9(2)12/h1,8,11H,4-7H2,2H3
InChIKeyUBFYEIZCEKLMGI-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.05
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 (3-ethynylcyclohept-2-en-1-yl) acetate?
The IUPAC name of (3-ethynylcyclohept-2-en-1-yl) acetate (CID 134884627) is (3-ethynylcyclohept-2-en-1-yl) acetate.
What is the SMILES notation for (3-ethynylcyclohept-2-en-1-yl) acetate?
The canonical SMILES for (3-ethynylcyclohept-2-en-1-yl) acetate is C#CC1=CC(OC(C)=O)CCCC1.
What is the InChIKey of (3-ethynylcyclohept-2-en-1-yl) acetate?
The InChIKey is UBFYEIZCEKLMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-10-6-4-5-7-11(8-10)13-9(2)12/h1,8,11H,4-7H2,2H3.
What are the key properties of (3-ethynylcyclohept-2-en-1-yl) acetate?
(3-ethynylcyclohept-2-en-1-yl) acetate has a molecular weight of 178.23 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynylcyclohept-2-en-1-yl) acetate is sourced from PubChem (CID 134884627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).