4-hex-5-yn-3-yl-1,2-dimethylbenzene

C14H18 — CID 83927933

IUPAC4-hex-5-yn-3-yl-1,2-dimethylbenzene
SMILESC#CCC(CC)c1ccc(C)c(C)c1
InChIInChI=1S/C14H18/c1-5-7-13(6-2)14-9-8-11(3)12(4)10-14/h1,8-10,13H,6-7H2,2-4H3
InChIKeySONGOCVGCDEYEF-UHFFFAOYSA-N
MW186.30 g/mol
LogP3.82
Rot. Bonds3

About 4-hex-5-yn-3-yl-1,2-dimethylbenzene

4-hex-5-yn-3-yl-1,2-dimethylbenzene (PubChem CID 83927933) has the molecular formula C14H18 and a molecular weight of 186.30 g/mol. Its IUPAC name is 4-hex-5-yn-3-yl-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-hex-5-yn-3-yl-1,2-dimethylbenzene
PubChem CID83927933
Molecular FormulaC14H18
Molecular Weight186.30 g/mol
Exact Mass186.14
IUPAC Name4-hex-5-yn-3-yl-1,2-dimethylbenzene
SMILESC#CCC(CC)c1ccc(C)c(C)c1
InChIInChI=1S/C14H18/c1-5-7-13(6-2)14-9-8-11(3)12(4)10-14/h1,8-10,13H,6-7H2,2-4H3
InChIKeySONGOCVGCDEYEF-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-hex-5-yn-3-ylphenol
CID 83930314
4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene
CID 83938505
N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine
CID 115654879
4-(3,4-dimethylphenyl)hexane-1,2-diol
CID 83927968
4-hex-5-yn-3-yl-3,5-dimethylphenol
CID 83923484
(4-butan-2-ylphenyl)-(3,4-dimethylphenyl)methanamine
CID 43108648
[(1S)-1-(3,4-dimethylphenyl)propyl]azanium
CID 7176018
3-(3,4-dimethylphenyl)-N-methylpentanamide
CID 82079638
N-ethyl-1-(3-methoxy-4-methylphenyl)but-3-yn-1-amine
CID 114977449
1,2-dimethyl-4-(3-methylpentan-2-yl)benzene
CID 54500357
(3,4-dimethylphenyl)-(3,5-dimethylphenyl)methanamine
CID 43149143
N-[1-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine
CID 115723530

Frequently Asked Questions

What is the IUPAC name of 4-hex-5-yn-3-yl-1,2-dimethylbenzene?
The IUPAC name of 4-hex-5-yn-3-yl-1,2-dimethylbenzene (CID 83927933) is 4-hex-5-yn-3-yl-1,2-dimethylbenzene.
What is the SMILES notation for 4-hex-5-yn-3-yl-1,2-dimethylbenzene?
The canonical SMILES for 4-hex-5-yn-3-yl-1,2-dimethylbenzene is C#CCC(CC)c1ccc(C)c(C)c1.
What is the InChIKey of 4-hex-5-yn-3-yl-1,2-dimethylbenzene?
The InChIKey is SONGOCVGCDEYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18/c1-5-7-13(6-2)14-9-8-11(3)12(4)10-14/h1,8-10,13H,6-7H2,2-4H3.
What are the key properties of 4-hex-5-yn-3-yl-1,2-dimethylbenzene?
4-hex-5-yn-3-yl-1,2-dimethylbenzene has a molecular weight of 186.30 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-5-yn-3-yl-1,2-dimethylbenzene is sourced from PubChem (CID 83927933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).