1,2,3,4-tetramethyl-5-pent-1-yn-3-ylbenzene

C15H20 — CID 173046023

IUPAC1,2,3,4-tetramethyl-5-pent-1-yn-3-ylbenzene
SMILESC#CC(CC)c1cc(C)c(C)c(C)c1C
InChIInChI=1S/C15H20/c1-7-14(8-2)15-9-10(3)11(4)12(5)13(15)6/h1,9,14H,8H2,2-6H3
InChIKeyRCJZRHCURHVEIS-UHFFFAOYSA-N
MW200.32 g/mol
LogP4.05
Rot. Bonds2

About 1,2,3,4-tetramethyl-5-pent-1-yn-3-ylbenzene

1,2,3,4-tetramethyl-5-pent-1-yn-3-ylbenzene (PubChem CID 173046023) has the molecular formula C15H20 and a molecular weight of 200.32 g/mol. Its IUPAC name is 1,2,3,4-tetramethyl-5-pent-1-yn-3-ylbenzene.

Molecular Properties

Compound Name1,2,3,4-tetramethyl-5-pent-1-yn-3-ylbenzene
PubChem CID173046023
Molecular FormulaC15H20
Molecular Weight200.32 g/mol
Exact Mass200.16
IUPAC Name1,2,3,4-tetramethyl-5-pent-1-yn-3-ylbenzene
SMILESC#CC(CC)c1cc(C)c(C)c(C)c1C
InChIInChI=1S/C15H20/c1-7-14(8-2)15-9-10(3)11(4)12(5)13(15)6/h1,9,14H,8H2,2-6H3
InChIKeyRCJZRHCURHVEIS-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 54.05
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 1,2,3,4-tetramethyl-5-pent-1-yn-3-ylbenzene?
The IUPAC name of 1,2,3,4-tetramethyl-5-pent-1-yn-3-ylbenzene (CID 173046023) is 1,2,3,4-tetramethyl-5-pent-1-yn-3-ylbenzene.
What is the SMILES notation for 1,2,3,4-tetramethyl-5-pent-1-yn-3-ylbenzene?
The canonical SMILES for 1,2,3,4-tetramethyl-5-pent-1-yn-3-ylbenzene is C#CC(CC)c1cc(C)c(C)c(C)c1C.
What is the InChIKey of 1,2,3,4-tetramethyl-5-pent-1-yn-3-ylbenzene?
The InChIKey is RCJZRHCURHVEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20/c1-7-14(8-2)15-9-10(3)11(4)12(5)13(15)6/h1,9,14H,8H2,2-6H3.
What are the key properties of 1,2,3,4-tetramethyl-5-pent-1-yn-3-ylbenzene?
1,2,3,4-tetramethyl-5-pent-1-yn-3-ylbenzene has a molecular weight of 200.32 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetramethyl-5-pent-1-yn-3-ylbenzene is sourced from PubChem (CID 173046023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).