[(1R,2S)-2-(2-cyclopenta-1,4-dien-1-ylethynyl)-1-methylcyclopropyl]benzene

C17H16 — CID 138979412

IUPAC[(1R,2S)-2-(2-cyclopenta-1,4-dien-1-ylethynyl)-1-methylcyclopropyl]benzene
SMILESC[C@@]1(c2ccccc2)C[C@H]1C#CC1=CCC=C1
InChIInChI=1S/C17H16/c1-17(15-9-3-2-4-10-15)13-16(17)12-11-14-7-5-6-8-14/h2-5,7-10,16H,6,13H2,1H3/t16-,17+/m1/s1
InChIKeyTVUTVMNTSJZOKE-SJORKVTESA-N
MW220.31 g/mol
LogP3.85
Rot. Bonds1

About [(1R,2S)-2-(2-cyclopenta-1,4-dien-1-ylethynyl)-1-methylcyclopropyl]benzene

[(1R,2S)-2-(2-cyclopenta-1,4-dien-1-ylethynyl)-1-methylcyclopropyl]benzene (PubChem CID 138979412) has the molecular formula C17H16 and a molecular weight of 220.31 g/mol. Its IUPAC name is [(1R,2S)-2-(2-cyclopenta-1,4-dien-1-ylethynyl)-1-methylcyclopropyl]benzene.

Molecular Properties

Compound Name[(1R,2S)-2-(2-cyclopenta-1,4-dien-1-ylethynyl)-1-methylcyclopropyl]benzene
PubChem CID138979412
Molecular FormulaC17H16
Molecular Weight220.31 g/mol
Exact Mass220.13
IUPAC Name[(1R,2S)-2-(2-cyclopenta-1,4-dien-1-ylethynyl)-1-methylcyclopropyl]benzene
SMILESC[C@@]1(c2ccccc2)C[C@H]1C#CC1=CCC=C1
InChIInChI=1S/C17H16/c1-17(15-9-3-2-4-10-15)13-16(17)12-11-14-7-5-6-8-14/h2-5,7-10,16H,6,13H2,1H3/t16-,17+/m1/s1
InChIKeyTVUTVMNTSJZOKE-SJORKVTESA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [(1R,2S)-2-(2-cyclopenta-1,4-dien-1-ylethynyl)-1-methylcyclopropyl]benzene 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 [(1R,2S)-2-(2-cyclopenta-1,4-dien-1-ylethynyl)-1-methylcyclopropyl]benzene?
The IUPAC name of [(1R,2S)-2-(2-cyclopenta-1,4-dien-1-ylethynyl)-1-methylcyclopropyl]benzene (CID 138979412) is [(1R,2S)-2-(2-cyclopenta-1,4-dien-1-ylethynyl)-1-methylcyclopropyl]benzene.
What is the SMILES notation for [(1R,2S)-2-(2-cyclopenta-1,4-dien-1-ylethynyl)-1-methylcyclopropyl]benzene?
The canonical SMILES for [(1R,2S)-2-(2-cyclopenta-1,4-dien-1-ylethynyl)-1-methylcyclopropyl]benzene is C[C@@]1(c2ccccc2)C[C@H]1C#CC1=CCC=C1.
What is the InChIKey of [(1R,2S)-2-(2-cyclopenta-1,4-dien-1-ylethynyl)-1-methylcyclopropyl]benzene?
The InChIKey is TVUTVMNTSJZOKE-SJORKVTESA-N. The full InChI is InChI=1S/C17H16/c1-17(15-9-3-2-4-10-15)13-16(17)12-11-14-7-5-6-8-14/h2-5,7-10,16H,6,13H2,1H3/t16-,17+/m1/s1.
What are the key properties of [(1R,2S)-2-(2-cyclopenta-1,4-dien-1-ylethynyl)-1-methylcyclopropyl]benzene?
[(1R,2S)-2-(2-cyclopenta-1,4-dien-1-ylethynyl)-1-methylcyclopropyl]benzene has a molecular weight of 220.31 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(2-cyclopenta-1,4-dien-1-ylethynyl)-1-methylcyclopropyl]benzene is sourced from PubChem (CID 138979412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).