1-buta-1,3-diynyl-4-tert-butylbenzene

C14H14 — CID 10773791

IUPAC1-buta-1,3-diynyl-4-tert-butylbenzene
SMILESC#CC#Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H14/c1-5-6-7-12-8-10-13(11-9-12)14(2,3)4/h1,8-11H,2-4H3
InChIKeySGBQOFLZUDXCAC-UHFFFAOYSA-N
MW182.27 g/mol
LogP2.97
Rot. Bonds

About 1-buta-1,3-diynyl-4-tert-butylbenzene

1-buta-1,3-diynyl-4-tert-butylbenzene (PubChem CID 10773791) has the molecular formula C14H14 and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-buta-1,3-diynyl-4-tert-butylbenzene.

Molecular Properties

Compound Name1-buta-1,3-diynyl-4-tert-butylbenzene
PubChem CID10773791
Molecular FormulaC14H14
Molecular Weight182.27 g/mol
Exact Mass182.11
IUPAC Name1-buta-1,3-diynyl-4-tert-butylbenzene
SMILESC#CC#Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H14/c1-5-6-7-12-8-10-13(11-9-12)14(2,3)4/h1,8-11H,2-4H3
InChIKeySGBQOFLZUDXCAC-UHFFFAOYSA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 52.97
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

1-tert-butyl-4-ethynylbenzene;ethane
CID 143373231
1-buta-1,3-diynyl-4-chlorobenzene
CID 14669596
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
2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide
CID 165177807
4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol
CID 112554226
CID 101349541
CID 101349541
(3S)-7-(4-tert-butylphenyl)hepta-4,6-diyn-3-ol
CID 53474332
1-tert-butyl-4-(2-methylbut-3-yn-2-yl)benzene
CID 23055665
4-(4-tert-butylphenyl)but-3-ynenitrile
CID 170475038
1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene
CID 44520678
3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine
CID 146002814
2-(4-tert-butylphenyl)ethynyl-dicyclohexylphosphanium
CID 102108659

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-diynyl-4-tert-butylbenzene?
The IUPAC name of 1-buta-1,3-diynyl-4-tert-butylbenzene (CID 10773791) is 1-buta-1,3-diynyl-4-tert-butylbenzene.
What is the SMILES notation for 1-buta-1,3-diynyl-4-tert-butylbenzene?
The canonical SMILES for 1-buta-1,3-diynyl-4-tert-butylbenzene is C#CC#Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-buta-1,3-diynyl-4-tert-butylbenzene?
The InChIKey is SGBQOFLZUDXCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14/c1-5-6-7-12-8-10-13(11-9-12)14(2,3)4/h1,8-11H,2-4H3.
What are the key properties of 1-buta-1,3-diynyl-4-tert-butylbenzene?
1-buta-1,3-diynyl-4-tert-butylbenzene has a molecular weight of 182.27 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-diynyl-4-tert-butylbenzene is sourced from PubChem (CID 10773791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).