2-(4-tert-butylcyclohexen-1-yl)ethynylbenzene

C18H22 — CID 13253351

IUPAC2-(4-tert-butylcyclohexen-1-yl)ethynylbenzene
SMILESCC(C)(C)C1CC=C(C#Cc2ccccc2)CC1
InChIInChI=1S/C18H22/c1-18(2,3)17-13-11-16(12-14-17)10-9-15-7-5-4-6-8-15/h4-8,11,17H,12-14H2,1-3H3
InChIKeyWFGAJPZRTTZAOI-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.81
Rot. Bonds

About 2-(4-tert-butylcyclohexen-1-yl)ethynylbenzene

2-(4-tert-butylcyclohexen-1-yl)ethynylbenzene (PubChem CID 13253351) has the molecular formula C18H22 and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexen-1-yl)ethynylbenzene.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexen-1-yl)ethynylbenzene
PubChem CID13253351
Molecular FormulaC18H22
Molecular Weight238.37 g/mol
Exact Mass238.17
IUPAC Name2-(4-tert-butylcyclohexen-1-yl)ethynylbenzene
SMILESCC(C)(C)C1CC=C(C#Cc2ccccc2)CC1
InChIInChI=1S/C18H22/c1-18(2,3)17-13-11-16(12-14-17)10-9-15-7-5-4-6-8-15/h4-8,11,17H,12-14H2,1-3H3
InChIKeyWFGAJPZRTTZAOI-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.81
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-(4-tert-butylcyclohexen-1-yl)ethynylbenzene?
The IUPAC name of 2-(4-tert-butylcyclohexen-1-yl)ethynylbenzene (CID 13253351) is 2-(4-tert-butylcyclohexen-1-yl)ethynylbenzene.
What is the SMILES notation for 2-(4-tert-butylcyclohexen-1-yl)ethynylbenzene?
The canonical SMILES for 2-(4-tert-butylcyclohexen-1-yl)ethynylbenzene is CC(C)(C)C1CC=C(C#Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-tert-butylcyclohexen-1-yl)ethynylbenzene?
The InChIKey is WFGAJPZRTTZAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22/c1-18(2,3)17-13-11-16(12-14-17)10-9-15-7-5-4-6-8-15/h4-8,11,17H,12-14H2,1-3H3.
What are the key properties of 2-(4-tert-butylcyclohexen-1-yl)ethynylbenzene?
2-(4-tert-butylcyclohexen-1-yl)ethynylbenzene has a molecular weight of 238.37 g/mol, XLogP of 4.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexen-1-yl)ethynylbenzene is sourced from PubChem (CID 13253351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).