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

C10H12O2 — CID 134897948

IUPAC(3-ethynylcyclohex-2-en-1-yl) acetate
SMILESC#CC1=CC(OC(C)=O)CCC1
InChIInChI=1S/C10H12O2/c1-3-9-5-4-6-10(7-9)12-8(2)11/h1,7,10H,4-6H2,2H3
InChIKeySLYVGZXDKDGLBA-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.66
Rot. Bonds1

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

(3-ethynylcyclohex-2-en-1-yl) acetate (PubChem CID 134897948) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (3-ethynylcyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(3-ethynylcyclohex-2-en-1-yl) acetate
PubChem CID134897948
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(3-ethynylcyclohex-2-en-1-yl) acetate
SMILESC#CC1=CC(OC(C)=O)CCC1
InChIInChI=1S/C10H12O2/c1-3-9-5-4-6-10(7-9)12-8(2)11/h1,7,10H,4-6H2,2H3
InChIKeySLYVGZXDKDGLBA-UHFFFAOYSA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.66
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-ethynylcyclohex-2-en-1-yl) acetate?
The IUPAC name of (3-ethynylcyclohex-2-en-1-yl) acetate (CID 134897948) is (3-ethynylcyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (3-ethynylcyclohex-2-en-1-yl) acetate?
The canonical SMILES for (3-ethynylcyclohex-2-en-1-yl) acetate is C#CC1=CC(OC(C)=O)CCC1.
What is the InChIKey of (3-ethynylcyclohex-2-en-1-yl) acetate?
The InChIKey is SLYVGZXDKDGLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-3-9-5-4-6-10(7-9)12-8(2)11/h1,7,10H,4-6H2,2H3.
What are the key properties of (3-ethynylcyclohex-2-en-1-yl) acetate?
(3-ethynylcyclohex-2-en-1-yl) acetate has a molecular weight of 164.20 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynylcyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 134897948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).