3-ethynylcyclohexene

C8H10 — CID 11378454

IUPAC3-ethynylcyclohexene
SMILESC#CC1C=CCCC1
InChIInChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h1,4,6,8H,3,5,7H2
InChIKeyKAIIKEMMJNRWIV-UHFFFAOYSA-N
MW106.17 g/mol
LogP1.98
Rot. Bonds

About 3-ethynylcyclohexene

3-ethynylcyclohexene (PubChem CID 11378454) has the molecular formula C8H10 and a molecular weight of 106.17 g/mol. Its IUPAC name is 3-ethynylcyclohexene.

Molecular Properties

Compound Name3-ethynylcyclohexene
PubChem CID11378454
Molecular FormulaC8H10
Molecular Weight106.17 g/mol
Exact Mass106.08
IUPAC Name3-ethynylcyclohexene
SMILESC#CC1C=CCCC1
InChIInChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h1,4,6,8H,3,5,7H2
InChIKeyKAIIKEMMJNRWIV-UHFFFAOYSA-N
XLogP1.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.17
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynylcyclohexene?
The IUPAC name of 3-ethynylcyclohexene (CID 11378454) is 3-ethynylcyclohexene.
What is the SMILES notation for 3-ethynylcyclohexene?
The canonical SMILES for 3-ethynylcyclohexene is C#CC1C=CCCC1.
What is the InChIKey of 3-ethynylcyclohexene?
The InChIKey is KAIIKEMMJNRWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h1,4,6,8H,3,5,7H2.
What are the key properties of 3-ethynylcyclohexene?
3-ethynylcyclohexene has a molecular weight of 106.17 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynylcyclohexene is sourced from PubChem (CID 11378454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).