2-(6,6-dimethylcyclohex-2-en-1-yl)ethynylbenzene

C16H18 — CID 139832442

IUPAC2-(6,6-dimethylcyclohex-2-en-1-yl)ethynylbenzene
SMILESCC1(C)CCC=CC1C#Cc1ccccc1
InChIInChI=1S/C16H18/c1-16(2)13-7-6-10-15(16)12-11-14-8-4-3-5-9-14/h3-6,8-10,15H,7,13H2,1-2H3
InChIKeyULIMZFZXZWNMNM-UHFFFAOYSA-N
MW210.32 g/mol
LogP4.03
Rot. Bonds

About 2-(6,6-dimethylcyclohex-2-en-1-yl)ethynylbenzene

2-(6,6-dimethylcyclohex-2-en-1-yl)ethynylbenzene (PubChem CID 139832442) has the molecular formula C16H18 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-(6,6-dimethylcyclohex-2-en-1-yl)ethynylbenzene.

Molecular Properties

Compound Name2-(6,6-dimethylcyclohex-2-en-1-yl)ethynylbenzene
PubChem CID139832442
Molecular FormulaC16H18
Molecular Weight210.32 g/mol
Exact Mass210.14
IUPAC Name2-(6,6-dimethylcyclohex-2-en-1-yl)ethynylbenzene
SMILESCC1(C)CCC=CC1C#Cc1ccccc1
InChIInChI=1S/C16H18/c1-16(2)13-7-6-10-15(16)12-11-14-8-4-3-5-9-14/h3-6,8-10,15H,7,13H2,1-2H3
InChIKeyULIMZFZXZWNMNM-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 54.03
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 2-(6,6-dimethylcyclohex-2-en-1-yl)ethynylbenzene?
The IUPAC name of 2-(6,6-dimethylcyclohex-2-en-1-yl)ethynylbenzene (CID 139832442) is 2-(6,6-dimethylcyclohex-2-en-1-yl)ethynylbenzene.
What is the SMILES notation for 2-(6,6-dimethylcyclohex-2-en-1-yl)ethynylbenzene?
The canonical SMILES for 2-(6,6-dimethylcyclohex-2-en-1-yl)ethynylbenzene is CC1(C)CCC=CC1C#Cc1ccccc1.
What is the InChIKey of 2-(6,6-dimethylcyclohex-2-en-1-yl)ethynylbenzene?
The InChIKey is ULIMZFZXZWNMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18/c1-16(2)13-7-6-10-15(16)12-11-14-8-4-3-5-9-14/h3-6,8-10,15H,7,13H2,1-2H3.
What are the key properties of 2-(6,6-dimethylcyclohex-2-en-1-yl)ethynylbenzene?
2-(6,6-dimethylcyclohex-2-en-1-yl)ethynylbenzene has a molecular weight of 210.32 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethylcyclohex-2-en-1-yl)ethynylbenzene is sourced from PubChem (CID 139832442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).