2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene

C14H12 — CID 123633460

IUPAC2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene
SMILESCC1=CC(C#Cc2ccccc2)=CC1
InChIInChI=1S/C14H12/c1-12-7-8-14(11-12)10-9-13-5-3-2-4-6-13/h2-6,8,11H,7H2,1H3
InChIKeyWOLBYBYOIRJXJM-UHFFFAOYSA-N
MW180.25 g/mol
LogP3.31
Rot. Bonds

About 2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene

2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene (PubChem CID 123633460) has the molecular formula C14H12 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene.

Molecular Properties

Compound Name2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene
PubChem CID123633460
Molecular FormulaC14H12
Molecular Weight180.25 g/mol
Exact Mass180.09
IUPAC Name2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene
SMILESCC1=CC(C#Cc2ccccc2)=CC1
InChIInChI=1S/C14H12/c1-12-7-8-14(11-12)10-9-13-5-3-2-4-6-13/h2-6,8,11H,7H2,1H3
InChIKeyWOLBYBYOIRJXJM-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 53.31
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-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene?
The IUPAC name of 2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene (CID 123633460) is 2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene.
What is the SMILES notation for 2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene?
The canonical SMILES for 2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene is CC1=CC(C#Cc2ccccc2)=CC1.
What is the InChIKey of 2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene?
The InChIKey is WOLBYBYOIRJXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12/c1-12-7-8-14(11-12)10-9-13-5-3-2-4-6-13/h2-6,8,11H,7H2,1H3.
What are the key properties of 2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene?
2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene has a molecular weight of 180.25 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclopenta-1,4-dien-1-yl)ethynylbenzene is sourced from PubChem (CID 123633460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).