4-ethynyl-1,3-dimethylcyclohexene

C10H14 — CID 123812267

IUPAC4-ethynyl-1,3-dimethylcyclohexene
SMILESC#CC1CCC(C)=CC1C
InChIInChI=1S/C10H14/c1-4-10-6-5-8(2)7-9(10)3/h1,7,9-10H,5-6H2,2-3H3
InChIKeyDENQFWVRZNXJFF-UHFFFAOYSA-N
MW134.22 g/mol
LogP2.61
Rot. Bonds

About 4-ethynyl-1,3-dimethylcyclohexene

4-ethynyl-1,3-dimethylcyclohexene (PubChem CID 123812267) has the molecular formula C10H14 and a molecular weight of 134.22 g/mol. Its IUPAC name is 4-ethynyl-1,3-dimethylcyclohexene.

Molecular Properties

Compound Name4-ethynyl-1,3-dimethylcyclohexene
PubChem CID123812267
Molecular FormulaC10H14
Molecular Weight134.22 g/mol
Exact Mass134.11
IUPAC Name4-ethynyl-1,3-dimethylcyclohexene
SMILESC#CC1CCC(C)=CC1C
InChIInChI=1S/C10H14/c1-4-10-6-5-8(2)7-9(10)3/h1,7,9-10H,5-6H2,2-3H3
InChIKeyDENQFWVRZNXJFF-UHFFFAOYSA-N
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.22
LogP ≤ 52.61
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 4-ethynyl-1,3-dimethylcyclohexene?
The IUPAC name of 4-ethynyl-1,3-dimethylcyclohexene (CID 123812267) is 4-ethynyl-1,3-dimethylcyclohexene.
What is the SMILES notation for 4-ethynyl-1,3-dimethylcyclohexene?
The canonical SMILES for 4-ethynyl-1,3-dimethylcyclohexene is C#CC1CCC(C)=CC1C.
What is the InChIKey of 4-ethynyl-1,3-dimethylcyclohexene?
The InChIKey is DENQFWVRZNXJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14/c1-4-10-6-5-8(2)7-9(10)3/h1,7,9-10H,5-6H2,2-3H3.
What are the key properties of 4-ethynyl-1,3-dimethylcyclohexene?
4-ethynyl-1,3-dimethylcyclohexene has a molecular weight of 134.22 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1,3-dimethylcyclohexene is sourced from PubChem (CID 123812267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).