prop-1-ynylbenzene

C18H16 — CID 142310164

IUPACprop-1-ynylbenzene
SMILESCC#Cc1ccccc1.CC#Cc1ccccc1
InChIInChI=1S/2C9H8/c2*1-2-6-9-7-4-3-5-8-9/h2*3-5,7-8H,1H3
InChIKeyTYQMOMYPNFSKNB-UHFFFAOYSA-N
MW232.33 g/mol
LogP4.12
Rot. Bonds

About prop-1-ynylbenzene

prop-1-ynylbenzene (PubChem CID 142310164) has the molecular formula C18H16 and a molecular weight of 232.33 g/mol. Its IUPAC name is prop-1-ynylbenzene.

Molecular Properties

Compound Nameprop-1-ynylbenzene
PubChem CID142310164
Molecular FormulaC18H16
Molecular Weight232.33 g/mol
Exact Mass232.13
IUPAC Nameprop-1-ynylbenzene
SMILESCC#Cc1ccccc1.CC#Cc1ccccc1
InChIInChI=1S/2C9H8/c2*1-2-6-9-7-4-3-5-8-9/h2*3-5,7-8H,1H3
InChIKeyTYQMOMYPNFSKNB-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze prop-1-ynylbenzene with MolForge

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

Launch Full Analysis

Related Compounds

but-2-yne;bis(prop-1-yne);prop-1-ynylbenzene
CID 167573718
prop-1-yne;prop-1-ynylbenzene;toluene
CID 91009204
2,2-dimethylpropan-1-amine;ethane;prop-1-ynylbenzene
CID 143509882
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
CID 134981564
CID 134981564
nona-1,3,5,7-tetraynylbenzene
CID 102149270
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
N-prop-2-enylprop-2-en-1-amine;prop-1-ynylbenzene
CID 174695292
1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene
CID 159634981
bromomethane;tetrakis(prop-1-ynylbenzene);bis(1,3,5,7-tetraphenyladamantane)
CID 159758538
2-phenylethynylbenzene;hydrofluoride
CID 158259923
2-phenylethynylbenzene;dihydrochloride
CID 174927104

Frequently Asked Questions

What is the IUPAC name of prop-1-ynylbenzene?
The IUPAC name of prop-1-ynylbenzene (CID 142310164) is prop-1-ynylbenzene.
What is the SMILES notation for prop-1-ynylbenzene?
The canonical SMILES for prop-1-ynylbenzene is CC#Cc1ccccc1.CC#Cc1ccccc1.
What is the InChIKey of prop-1-ynylbenzene?
The InChIKey is TYQMOMYPNFSKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8/c2*1-2-6-9-7-4-3-5-8-9/h2*3-5,7-8H,1H3.
What are the key properties of prop-1-ynylbenzene?
prop-1-ynylbenzene has a molecular weight of 232.33 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ynylbenzene is sourced from PubChem (CID 142310164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).