1-(2,5-dimethylhexan-2-yl)-4-ethynylbenzene

C16H22 — CID 14989668

IUPAC1-(2,5-dimethylhexan-2-yl)-4-ethynylbenzene
SMILESC#Cc1ccc(C(C)(C)CCC(C)C)cc1
InChIInChI=1S/C16H22/c1-6-14-7-9-15(10-8-14)16(4,5)12-11-13(2)3/h1,7-10,13H,11-12H2,2-5H3
InChIKeyUZFYKIQXPGHIJM-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.38
Rot. Bonds4

About 1-(2,5-dimethylhexan-2-yl)-4-ethynylbenzene

1-(2,5-dimethylhexan-2-yl)-4-ethynylbenzene (PubChem CID 14989668) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is 1-(2,5-dimethylhexan-2-yl)-4-ethynylbenzene.

Molecular Properties

Compound Name1-(2,5-dimethylhexan-2-yl)-4-ethynylbenzene
PubChem CID14989668
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Name1-(2,5-dimethylhexan-2-yl)-4-ethynylbenzene
SMILESC#Cc1ccc(C(C)(C)CCC(C)C)cc1
InChIInChI=1S/C16H22/c1-6-14-7-9-15(10-8-14)16(4,5)12-11-13(2)3/h1,7-10,13H,11-12H2,2-5H3
InChIKeyUZFYKIQXPGHIJM-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.38
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-(2,5-dimethylhexan-2-yl)-4-ethynylbenzene?
The IUPAC name of 1-(2,5-dimethylhexan-2-yl)-4-ethynylbenzene (CID 14989668) is 1-(2,5-dimethylhexan-2-yl)-4-ethynylbenzene.
What is the SMILES notation for 1-(2,5-dimethylhexan-2-yl)-4-ethynylbenzene?
The canonical SMILES for 1-(2,5-dimethylhexan-2-yl)-4-ethynylbenzene is C#Cc1ccc(C(C)(C)CCC(C)C)cc1.
What is the InChIKey of 1-(2,5-dimethylhexan-2-yl)-4-ethynylbenzene?
The InChIKey is UZFYKIQXPGHIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22/c1-6-14-7-9-15(10-8-14)16(4,5)12-11-13(2)3/h1,7-10,13H,11-12H2,2-5H3.
What are the key properties of 1-(2,5-dimethylhexan-2-yl)-4-ethynylbenzene?
1-(2,5-dimethylhexan-2-yl)-4-ethynylbenzene has a molecular weight of 214.35 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylhexan-2-yl)-4-ethynylbenzene is sourced from PubChem (CID 14989668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).