1-ethynyl-2,3,3,6,6-pentamethylcyclohexene

C13H20 — CID 19371009

IUPAC1-ethynyl-2,3,3,6,6-pentamethylcyclohexene
SMILESC#CC1=C(C)C(C)(C)CCC1(C)C
InChIInChI=1S/C13H20/c1-7-11-10(2)12(3,4)8-9-13(11,5)6/h1H,8-9H2,2-6H3
InChIKeyYKCHYXUUMKTCQJ-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.78
Rot. Bonds

About 1-ethynyl-2,3,3,6,6-pentamethylcyclohexene

1-ethynyl-2,3,3,6,6-pentamethylcyclohexene (PubChem CID 19371009) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 1-ethynyl-2,3,3,6,6-pentamethylcyclohexene.

Molecular Properties

Compound Name1-ethynyl-2,3,3,6,6-pentamethylcyclohexene
PubChem CID19371009
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name1-ethynyl-2,3,3,6,6-pentamethylcyclohexene
SMILESC#CC1=C(C)C(C)(C)CCC1(C)C
InChIInChI=1S/C13H20/c1-7-11-10(2)12(3,4)8-9-13(11,5)6/h1H,8-9H2,2-6H3
InChIKeyYKCHYXUUMKTCQJ-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.78
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-2,3,3,6,6-pentamethylcyclohexene?
The IUPAC name of 1-ethynyl-2,3,3,6,6-pentamethylcyclohexene (CID 19371009) is 1-ethynyl-2,3,3,6,6-pentamethylcyclohexene.
What is the SMILES notation for 1-ethynyl-2,3,3,6,6-pentamethylcyclohexene?
The canonical SMILES for 1-ethynyl-2,3,3,6,6-pentamethylcyclohexene is C#CC1=C(C)C(C)(C)CCC1(C)C.
What is the InChIKey of 1-ethynyl-2,3,3,6,6-pentamethylcyclohexene?
The InChIKey is YKCHYXUUMKTCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-7-11-10(2)12(3,4)8-9-13(11,5)6/h1H,8-9H2,2-6H3.
What are the key properties of 1-ethynyl-2,3,3,6,6-pentamethylcyclohexene?
1-ethynyl-2,3,3,6,6-pentamethylcyclohexene has a molecular weight of 176.30 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2,3,3,6,6-pentamethylcyclohexene is sourced from PubChem (CID 19371009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).