2-ethynyl-1,3,3-trimethylcyclohexene

C11H16 — CID 13296912

IUPAC2-ethynyl-1,3,3-trimethylcyclohexene
SMILESC#CC1=C(C)CCCC1(C)C
InChIInChI=1S/C11H16/c1-5-10-9(2)7-6-8-11(10,3)4/h1H,6-8H2,2-4H3
InChIKeyQGTBEURZGSLOFK-UHFFFAOYSA-N
MW148.25 g/mol
LogP3.15
Rot. Bonds

About 2-ethynyl-1,3,3-trimethylcyclohexene

2-ethynyl-1,3,3-trimethylcyclohexene (PubChem CID 13296912) has the molecular formula C11H16 and a molecular weight of 148.25 g/mol. Its IUPAC name is 2-ethynyl-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-ethynyl-1,3,3-trimethylcyclohexene
PubChem CID13296912
Molecular FormulaC11H16
Molecular Weight148.25 g/mol
Exact Mass148.13
IUPAC Name2-ethynyl-1,3,3-trimethylcyclohexene
SMILESC#CC1=C(C)CCCC1(C)C
InChIInChI=1S/C11H16/c1-5-10-9(2)7-6-8-11(10,3)4/h1H,6-8H2,2-4H3
InChIKeyQGTBEURZGSLOFK-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 2-ethynyl-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-ethynyl-1,3,3-trimethylcyclohexene (CID 13296912) is 2-ethynyl-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-ethynyl-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-ethynyl-1,3,3-trimethylcyclohexene is C#CC1=C(C)CCCC1(C)C.
What is the InChIKey of 2-ethynyl-1,3,3-trimethylcyclohexene?
The InChIKey is QGTBEURZGSLOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16/c1-5-10-9(2)7-6-8-11(10,3)4/h1H,6-8H2,2-4H3.
What are the key properties of 2-ethynyl-1,3,3-trimethylcyclohexene?
2-ethynyl-1,3,3-trimethylcyclohexene has a molecular weight of 148.25 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 13296912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).