1,4-dimethyl-2-(2-methylbut-1-en-3-ynyl)benzene

C13H14 — CID 123393839

IUPAC1,4-dimethyl-2-(2-methylbut-1-en-3-ynyl)benzene
SMILESC#CC(C)=Cc1cc(C)ccc1C
InChIInChI=1S/C13H14/c1-5-10(2)8-13-9-11(3)6-7-12(13)4/h1,6-9H,2-4H3
InChIKeyFDDVSYPXZDDLNH-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.34
Rot. Bonds1

About 1,4-dimethyl-2-(2-methylbut-1-en-3-ynyl)benzene

1,4-dimethyl-2-(2-methylbut-1-en-3-ynyl)benzene (PubChem CID 123393839) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1,4-dimethyl-2-(2-methylbut-1-en-3-ynyl)benzene.

Molecular Properties

Compound Name1,4-dimethyl-2-(2-methylbut-1-en-3-ynyl)benzene
PubChem CID123393839
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name1,4-dimethyl-2-(2-methylbut-1-en-3-ynyl)benzene
SMILESC#CC(C)=Cc1cc(C)ccc1C
InChIInChI=1S/C13H14/c1-5-10(2)8-13-9-11(3)6-7-12(13)4/h1,6-9H,2-4H3
InChIKeyFDDVSYPXZDDLNH-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.34
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 1,4-dimethyl-2-(2-methylbut-1-en-3-ynyl)benzene?
The IUPAC name of 1,4-dimethyl-2-(2-methylbut-1-en-3-ynyl)benzene (CID 123393839) is 1,4-dimethyl-2-(2-methylbut-1-en-3-ynyl)benzene.
What is the SMILES notation for 1,4-dimethyl-2-(2-methylbut-1-en-3-ynyl)benzene?
The canonical SMILES for 1,4-dimethyl-2-(2-methylbut-1-en-3-ynyl)benzene is C#CC(C)=Cc1cc(C)ccc1C.
What is the InChIKey of 1,4-dimethyl-2-(2-methylbut-1-en-3-ynyl)benzene?
The InChIKey is FDDVSYPXZDDLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14/c1-5-10(2)8-13-9-11(3)6-7-12(13)4/h1,6-9H,2-4H3.
What are the key properties of 1,4-dimethyl-2-(2-methylbut-1-en-3-ynyl)benzene?
1,4-dimethyl-2-(2-methylbut-1-en-3-ynyl)benzene has a molecular weight of 170.25 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-(2-methylbut-1-en-3-ynyl)benzene is sourced from PubChem (CID 123393839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).