1,3-ditert-butyl-5-ethynylbenzene

C16H22 — CID 11469951

IUPAC1,3-ditert-butyl-5-ethynylbenzene
SMILESC#Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C16H22/c1-8-12-9-13(15(2,3)4)11-14(10-12)16(5,6)7/h1,9-11H,2-7H3
InChIKeyWHXDIIFMHKIQIN-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.26
Rot. Bonds

About 1,3-ditert-butyl-5-ethynylbenzene

1,3-ditert-butyl-5-ethynylbenzene (PubChem CID 11469951) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-ethynylbenzene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-ethynylbenzene
PubChem CID11469951
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Name1,3-ditert-butyl-5-ethynylbenzene
SMILESC#Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C16H22/c1-8-12-9-13(15(2,3)4)11-14(10-12)16(5,6)7/h1,9-11H,2-7H3
InChIKeyWHXDIIFMHKIQIN-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.26
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 1,3-ditert-butyl-5-ethynylbenzene?
The IUPAC name of 1,3-ditert-butyl-5-ethynylbenzene (CID 11469951) is 1,3-ditert-butyl-5-ethynylbenzene.
What is the SMILES notation for 1,3-ditert-butyl-5-ethynylbenzene?
The canonical SMILES for 1,3-ditert-butyl-5-ethynylbenzene is C#Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 1,3-ditert-butyl-5-ethynylbenzene?
The InChIKey is WHXDIIFMHKIQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22/c1-8-12-9-13(15(2,3)4)11-14(10-12)16(5,6)7/h1,9-11H,2-7H3.
What are the key properties of 1,3-ditert-butyl-5-ethynylbenzene?
1,3-ditert-butyl-5-ethynylbenzene has a molecular weight of 214.35 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-ethynylbenzene is sourced from PubChem (CID 11469951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).