1-butan-2-yl-4-(3-methylbut-1-ynyl)benzene;2,3-dimethylbutane;ethane

C23H40 — CID 144704495

IUPAC1-butan-2-yl-4-(3-methylbut-1-ynyl)benzene;2,3-dimethylbutane;ethane
SMILESCC.CC(C)C(C)C.CCC(C)c1ccc(C#CC(C)C)cc1
InChIInChI=1S/C15H20.C6H14.C2H6/c1-5-13(4)15-10-8-14(9-11-15)7-6-12(2)3;1-5(2)6(3)4;1-2/h8-13H,5H2,1-4H3;5-6H,1-4H3;1-2H3
InChIKeyHIGDEADRQVLXJL-UHFFFAOYSA-N
MW316.57 g/mol
LogP7.53
Rot. Bonds3

About 1-butan-2-yl-4-(3-methylbut-1-ynyl)benzene;2,3-dimethylbutane;ethane

1-butan-2-yl-4-(3-methylbut-1-ynyl)benzene;2,3-dimethylbutane;ethane (PubChem CID 144704495) has the molecular formula C23H40 and a molecular weight of 316.57 g/mol. Its IUPAC name is 1-butan-2-yl-4-(3-methylbut-1-ynyl)benzene;2,3-dimethylbutane;ethane.

Molecular Properties

Compound Name1-butan-2-yl-4-(3-methylbut-1-ynyl)benzene;2,3-dimethylbutane;ethane
PubChem CID144704495
Molecular FormulaC23H40
Molecular Weight316.57 g/mol
Exact Mass316.31
IUPAC Name1-butan-2-yl-4-(3-methylbut-1-ynyl)benzene;2,3-dimethylbutane;ethane
SMILESCC.CC(C)C(C)C.CCC(C)c1ccc(C#CC(C)C)cc1
InChIInChI=1S/C15H20.C6H14.C2H6/c1-5-13(4)15-10-8-14(9-11-15)7-6-12(2)3;1-5(2)6(3)4;1-2/h8-13H,5H2,1-4H3;5-6H,1-4H3;1-2H3
InChIKeyHIGDEADRQVLXJL-UHFFFAOYSA-N
XLogP7.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.57
LogP ≤ 57.53
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

4-(4-butan-2-ylphenyl)but-3-yn-1-amine
CID 116641477
1-methyl-4-(3-methylbut-1-ynyl)benzene
CID 12861406
1-butan-2-yl-4-methylsulfanylbenzene;ethane
CID 143774583
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
4-(3-methylbut-1-ynyl)aniline
CID 20771929
1-butyl-4-(3-methylbut-1-ynyl)benzene
CID 144704450
1-(4-butan-2-ylphenyl)-2-methylpropan-1-amine
CID 4962685
(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine
CID 7026226
1-butan-2-yl-4-fluorobenzene
CID 11829648
(4-butan-2-ylphenyl)-trimethylazanium;methane
CID 158922564
bis(4-butan-2-ylphenyl)-dihydroxysilane
CID 67121260
1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene
CID 107668986

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(3-methylbut-1-ynyl)benzene;2,3-dimethylbutane;ethane?
The IUPAC name of 1-butan-2-yl-4-(3-methylbut-1-ynyl)benzene;2,3-dimethylbutane;ethane (CID 144704495) is 1-butan-2-yl-4-(3-methylbut-1-ynyl)benzene;2,3-dimethylbutane;ethane.
What is the SMILES notation for 1-butan-2-yl-4-(3-methylbut-1-ynyl)benzene;2,3-dimethylbutane;ethane?
The canonical SMILES for 1-butan-2-yl-4-(3-methylbut-1-ynyl)benzene;2,3-dimethylbutane;ethane is CC.CC(C)C(C)C.CCC(C)c1ccc(C#CC(C)C)cc1.
What is the InChIKey of 1-butan-2-yl-4-(3-methylbut-1-ynyl)benzene;2,3-dimethylbutane;ethane?
The InChIKey is HIGDEADRQVLXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20.C6H14.C2H6/c1-5-13(4)15-10-8-14(9-11-15)7-6-12(2)3;1-5(2)6(3)4;1-2/h8-13H,5H2,1-4H3;5-6H,1-4H3;1-2H3.
What are the key properties of 1-butan-2-yl-4-(3-methylbut-1-ynyl)benzene;2,3-dimethylbutane;ethane?
1-butan-2-yl-4-(3-methylbut-1-ynyl)benzene;2,3-dimethylbutane;ethane has a molecular weight of 316.57 g/mol, XLogP of 7.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(3-methylbut-1-ynyl)benzene;2,3-dimethylbutane;ethane is sourced from PubChem (CID 144704495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).