1,2-dimethyl-4,5-bis(prop-1-ynyl)benzene

C14H14 — CID 12023150

IUPAC1,2-dimethyl-4,5-bis(prop-1-ynyl)benzene
SMILESCC#Cc1cc(C)c(C)cc1C#CC
InChIInChI=1S/C14H14/c1-5-7-13-9-11(3)12(4)10-14(13)8-6-2/h9-10H,1-4H3
InChIKeyYZAYZWZNEHRTIU-UHFFFAOYSA-N
MW182.27 g/mol
LogP3.05
Rot. Bonds

About 1,2-dimethyl-4,5-bis(prop-1-ynyl)benzene

1,2-dimethyl-4,5-bis(prop-1-ynyl)benzene (PubChem CID 12023150) has the molecular formula C14H14 and a molecular weight of 182.27 g/mol. Its IUPAC name is 1,2-dimethyl-4,5-bis(prop-1-ynyl)benzene.

Molecular Properties

Compound Name1,2-dimethyl-4,5-bis(prop-1-ynyl)benzene
PubChem CID12023150
Molecular FormulaC14H14
Molecular Weight182.27 g/mol
Exact Mass182.11
IUPAC Name1,2-dimethyl-4,5-bis(prop-1-ynyl)benzene
SMILESCC#Cc1cc(C)c(C)cc1C#CC
InChIInChI=1S/C14H14/c1-5-7-13-9-11(3)12(4)10-14(13)8-6-2/h9-10H,1-4H3
InChIKeyYZAYZWZNEHRTIU-UHFFFAOYSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2-dimethyl-4,5-bis(prop-1-ynyl)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 1,2-dimethyl-4,5-bis(prop-1-ynyl)benzene?
The IUPAC name of 1,2-dimethyl-4,5-bis(prop-1-ynyl)benzene (CID 12023150) is 1,2-dimethyl-4,5-bis(prop-1-ynyl)benzene.
What is the SMILES notation for 1,2-dimethyl-4,5-bis(prop-1-ynyl)benzene?
The canonical SMILES for 1,2-dimethyl-4,5-bis(prop-1-ynyl)benzene is CC#Cc1cc(C)c(C)cc1C#CC.
What is the InChIKey of 1,2-dimethyl-4,5-bis(prop-1-ynyl)benzene?
The InChIKey is YZAYZWZNEHRTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14/c1-5-7-13-9-11(3)12(4)10-14(13)8-6-2/h9-10H,1-4H3.
What are the key properties of 1,2-dimethyl-4,5-bis(prop-1-ynyl)benzene?
1,2-dimethyl-4,5-bis(prop-1-ynyl)benzene has a molecular weight of 182.27 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4,5-bis(prop-1-ynyl)benzene is sourced from PubChem (CID 12023150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).