1-ethynyl-3,3,6,6-tetramethylcyclohexene

C12H18 — CID 19371003

IUPAC1-ethynyl-3,3,6,6-tetramethylcyclohexene
SMILESC#CC1=CC(C)(C)CCC1(C)C
InChIInChI=1S/C12H18/c1-6-10-9-11(2,3)7-8-12(10,4)5/h1,9H,7-8H2,2-5H3
InChIKeyNKWWJELMHAAGMZ-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.39
Rot. Bonds

About 1-ethynyl-3,3,6,6-tetramethylcyclohexene

1-ethynyl-3,3,6,6-tetramethylcyclohexene (PubChem CID 19371003) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 1-ethynyl-3,3,6,6-tetramethylcyclohexene.

Molecular Properties

Compound Name1-ethynyl-3,3,6,6-tetramethylcyclohexene
PubChem CID19371003
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name1-ethynyl-3,3,6,6-tetramethylcyclohexene
SMILESC#CC1=CC(C)(C)CCC1(C)C
InChIInChI=1S/C12H18/c1-6-10-9-11(2,3)7-8-12(10,4)5/h1,9H,7-8H2,2-5H3
InChIKeyNKWWJELMHAAGMZ-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.39
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 1-ethynyl-3,3,6,6-tetramethylcyclohexene?
The IUPAC name of 1-ethynyl-3,3,6,6-tetramethylcyclohexene (CID 19371003) is 1-ethynyl-3,3,6,6-tetramethylcyclohexene.
What is the SMILES notation for 1-ethynyl-3,3,6,6-tetramethylcyclohexene?
The canonical SMILES for 1-ethynyl-3,3,6,6-tetramethylcyclohexene is C#CC1=CC(C)(C)CCC1(C)C.
What is the InChIKey of 1-ethynyl-3,3,6,6-tetramethylcyclohexene?
The InChIKey is NKWWJELMHAAGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-6-10-9-11(2,3)7-8-12(10,4)5/h1,9H,7-8H2,2-5H3.
What are the key properties of 1-ethynyl-3,3,6,6-tetramethylcyclohexene?
1-ethynyl-3,3,6,6-tetramethylcyclohexene has a molecular weight of 162.28 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3,3,6,6-tetramethylcyclohexene is sourced from PubChem (CID 19371003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).