1-tert-butyl-4-ethynylbenzene;ethane

C14H20 — CID 143373231

IUPAC1-tert-butyl-4-ethynylbenzene;ethane
SMILESC#Cc1ccc(C(C)(C)C)cc1.CC
InChIInChI=1S/C12H14.C2H6/c1-5-10-6-8-11(9-7-10)12(2,3)4;1-2/h1,6-9H,2-4H3;1-2H3
InChIKeyNWQAOPTUXXNOFH-UHFFFAOYSA-N
MW188.31 g/mol
LogP3.99
Rot. Bonds

About 1-tert-butyl-4-ethynylbenzene;ethane

1-tert-butyl-4-ethynylbenzene;ethane (PubChem CID 143373231) has the molecular formula C14H20 and a molecular weight of 188.31 g/mol. Its IUPAC name is 1-tert-butyl-4-ethynylbenzene;ethane.

Molecular Properties

Compound Name1-tert-butyl-4-ethynylbenzene;ethane
PubChem CID143373231
Molecular FormulaC14H20
Molecular Weight188.31 g/mol
Exact Mass188.16
IUPAC Name1-tert-butyl-4-ethynylbenzene;ethane
SMILESC#Cc1ccc(C(C)(C)C)cc1.CC
InChIInChI=1S/C12H14.C2H6/c1-5-10-6-8-11(9-7-10)12(2,3)4;1-2/h1,6-9H,2-4H3;1-2H3
InChIKeyNWQAOPTUXXNOFH-UHFFFAOYSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 53.99
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

(2S)-2-amino-2-(4-ethynylphenyl)propan-1-ol
CID 130654759
1-buta-1,3-diynyl-4-tert-butylbenzene
CID 10773791
1,4-ditert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 162101087
CID 101349541
CID 101349541
1-tert-butyl-4-(2-methylbut-3-yn-2-yl)benzene
CID 23055665
1-tert-butyl-4-ethynylbenzene;(E)-3-(4-tert-butylphenyl)prop-2-enenitrile;2-hydroxy-2-methylpropanenitrile
CID 159155460
1-(2,5-dimethylhexan-2-yl)-4-ethynylbenzene
CID 14989668
1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene
CID 101464376
ethane;(4-ethynylphenyl)-dimethylsilane
CID 123754833
1-ethynyl-4-[3-(4-ethynylphenyl)hexan-3-yl]benzene
CID 57056733
1-ethynyl-4-(4-ethynylphenyl)benzene
CID 139087486
tert-butyl-[2-(4-ethynylphenyl)ethynyl]-dimethylsilane
CID 11447833

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-ethynylbenzene;ethane?
The IUPAC name of 1-tert-butyl-4-ethynylbenzene;ethane (CID 143373231) is 1-tert-butyl-4-ethynylbenzene;ethane.
What is the SMILES notation for 1-tert-butyl-4-ethynylbenzene;ethane?
The canonical SMILES for 1-tert-butyl-4-ethynylbenzene;ethane is C#Cc1ccc(C(C)(C)C)cc1.CC.
What is the InChIKey of 1-tert-butyl-4-ethynylbenzene;ethane?
The InChIKey is NWQAOPTUXXNOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14.C2H6/c1-5-10-6-8-11(9-7-10)12(2,3)4;1-2/h1,6-9H,2-4H3;1-2H3.
What are the key properties of 1-tert-butyl-4-ethynylbenzene;ethane?
1-tert-butyl-4-ethynylbenzene;ethane has a molecular weight of 188.31 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-ethynylbenzene;ethane is sourced from PubChem (CID 143373231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).