3-[(1S,2R)-2-methylcyclopentyl]prop-1-ynylbenzene

C15H18 — CID 101086252

IUPAC3-[(1S,2R)-2-methylcyclopentyl]prop-1-ynylbenzene
SMILESC[C@@H]1CCC[C@H]1CC#Cc1ccccc1
InChIInChI=1S/C15H18/c1-13-7-5-11-15(13)12-6-10-14-8-3-2-4-9-14/h2-4,8-9,13,15H,5,7,11-12H2,1H3/t13-,15+/m1/s1
InChIKeyAGMYQGMFZLPTGY-HIFRSBDPSA-N
MW198.31 g/mol
LogP3.86
Rot. Bonds1

About 3-[(1S,2R)-2-methylcyclopentyl]prop-1-ynylbenzene

3-[(1S,2R)-2-methylcyclopentyl]prop-1-ynylbenzene (PubChem CID 101086252) has the molecular formula C15H18 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-[(1S,2R)-2-methylcyclopentyl]prop-1-ynylbenzene.

Molecular Properties

Compound Name3-[(1S,2R)-2-methylcyclopentyl]prop-1-ynylbenzene
PubChem CID101086252
Molecular FormulaC15H18
Molecular Weight198.31 g/mol
Exact Mass198.14
IUPAC Name3-[(1S,2R)-2-methylcyclopentyl]prop-1-ynylbenzene
SMILESC[C@@H]1CCC[C@H]1CC#Cc1ccccc1
InChIInChI=1S/C15H18/c1-13-7-5-11-15(13)12-6-10-14-8-3-2-4-9-14/h2-4,8-9,13,15H,5,7,11-12H2,1H3/t13-,15+/m1/s1
InChIKeyAGMYQGMFZLPTGY-HIFRSBDPSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.86
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 3-[(1S,2R)-2-methylcyclopentyl]prop-1-ynylbenzene?
The IUPAC name of 3-[(1S,2R)-2-methylcyclopentyl]prop-1-ynylbenzene (CID 101086252) is 3-[(1S,2R)-2-methylcyclopentyl]prop-1-ynylbenzene.
What is the SMILES notation for 3-[(1S,2R)-2-methylcyclopentyl]prop-1-ynylbenzene?
The canonical SMILES for 3-[(1S,2R)-2-methylcyclopentyl]prop-1-ynylbenzene is C[C@@H]1CCC[C@H]1CC#Cc1ccccc1.
What is the InChIKey of 3-[(1S,2R)-2-methylcyclopentyl]prop-1-ynylbenzene?
The InChIKey is AGMYQGMFZLPTGY-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H18/c1-13-7-5-11-15(13)12-6-10-14-8-3-2-4-9-14/h2-4,8-9,13,15H,5,7,11-12H2,1H3/t13-,15+/m1/s1.
What are the key properties of 3-[(1S,2R)-2-methylcyclopentyl]prop-1-ynylbenzene?
3-[(1S,2R)-2-methylcyclopentyl]prop-1-ynylbenzene has a molecular weight of 198.31 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-2-methylcyclopentyl]prop-1-ynylbenzene is sourced from PubChem (CID 101086252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).