cyclohexa-1,5-dien-1-yl-[4-(4-ethynylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methanone

C21H20O — CID 123233087

IUPACcyclohexa-1,5-dien-1-yl-[4-(4-ethynylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methanone
SMILESC#CC1=CC=C(C2=CC=C(C(=O)C3=CCCC=C3)CC2)CC1
InChIInChI=1S/C21H20O/c1-2-16-8-10-17(11-9-16)18-12-14-20(15-13-18)21(22)19-6-4-3-5-7-19/h1,4,6-8,10,12,14H,3,5,9,11,13,15H2
InChIKeyRJERWNARJZMDBF-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.76
Rot. Bonds3

About cyclohexa-1,5-dien-1-yl-[4-(4-ethynylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methanone

cyclohexa-1,5-dien-1-yl-[4-(4-ethynylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methanone (PubChem CID 123233087) has the molecular formula C21H20O and a molecular weight of 288.39 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl-[4-(4-ethynylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methanone.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl-[4-(4-ethynylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methanone
PubChem CID123233087
Molecular FormulaC21H20O
Molecular Weight288.39 g/mol
Exact Mass288.15
IUPAC Namecyclohexa-1,5-dien-1-yl-[4-(4-ethynylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methanone
SMILESC#CC1=CC=C(C2=CC=C(C(=O)C3=CCCC=C3)CC2)CC1
InChIInChI=1S/C21H20O/c1-2-16-8-10-17(11-9-16)18-12-14-20(15-13-18)21(22)19-6-4-3-5-7-19/h1,4,6-8,10,12,14H,3,5,9,11,13,15H2
InChIKeyRJERWNARJZMDBF-UHFFFAOYSA-N
XLogP4.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze cyclohexa-1,5-dien-1-yl-[4-(4-ethynylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl-[4-(4-ethynylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methanone?
The IUPAC name of cyclohexa-1,5-dien-1-yl-[4-(4-ethynylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methanone (CID 123233087) is cyclohexa-1,5-dien-1-yl-[4-(4-ethynylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methanone.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl-[4-(4-ethynylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methanone?
The canonical SMILES for cyclohexa-1,5-dien-1-yl-[4-(4-ethynylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methanone is C#CC1=CC=C(C2=CC=C(C(=O)C3=CCCC=C3)CC2)CC1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl-[4-(4-ethynylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methanone?
The InChIKey is RJERWNARJZMDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O/c1-2-16-8-10-17(11-9-16)18-12-14-20(15-13-18)21(22)19-6-4-3-5-7-19/h1,4,6-8,10,12,14H,3,5,9,11,13,15H2.
What are the key properties of cyclohexa-1,5-dien-1-yl-[4-(4-ethynylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methanone?
cyclohexa-1,5-dien-1-yl-[4-(4-ethynylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methanone has a molecular weight of 288.39 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl-[4-(4-ethynylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methanone is sourced from PubChem (CID 123233087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).