1-ethyl-3-prop-1-ynylbenzene

C11H12 — CID 91113772

IUPAC1-ethyl-3-prop-1-ynylbenzene
SMILESCC#Cc1cccc(CC)c1
InChIInChI=1S/C11H12/c1-3-6-11-8-5-7-10(4-2)9-11/h5,7-9H,4H2,1-2H3
InChIKeyWBYCPDNCMQSSMP-UHFFFAOYSA-N
MW144.22 g/mol
LogP2.62
Rot. Bonds1

About 1-ethyl-3-prop-1-ynylbenzene

1-ethyl-3-prop-1-ynylbenzene (PubChem CID 91113772) has the molecular formula C11H12 and a molecular weight of 144.22 g/mol. Its IUPAC name is 1-ethyl-3-prop-1-ynylbenzene.

Molecular Properties

Compound Name1-ethyl-3-prop-1-ynylbenzene
PubChem CID91113772
Molecular FormulaC11H12
Molecular Weight144.22 g/mol
Exact Mass144.09
IUPAC Name1-ethyl-3-prop-1-ynylbenzene
SMILESCC#Cc1cccc(CC)c1
InChIInChI=1S/C11H12/c1-3-6-11-8-5-7-10(4-2)9-11/h5,7-9H,4H2,1-2H3
InChIKeyWBYCPDNCMQSSMP-UHFFFAOYSA-N
XLogP2.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-1-ynylbenzene?
The IUPAC name of 1-ethyl-3-prop-1-ynylbenzene (CID 91113772) is 1-ethyl-3-prop-1-ynylbenzene.
What is the SMILES notation for 1-ethyl-3-prop-1-ynylbenzene?
The canonical SMILES for 1-ethyl-3-prop-1-ynylbenzene is CC#Cc1cccc(CC)c1.
What is the InChIKey of 1-ethyl-3-prop-1-ynylbenzene?
The InChIKey is WBYCPDNCMQSSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12/c1-3-6-11-8-5-7-10(4-2)9-11/h5,7-9H,4H2,1-2H3.
What are the key properties of 1-ethyl-3-prop-1-ynylbenzene?
1-ethyl-3-prop-1-ynylbenzene has a molecular weight of 144.22 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-1-ynylbenzene is sourced from PubChem (CID 91113772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).