1-butyl-4-ethynylbenzene;ethane

C14H20 — CID 144704471

IUPAC1-butyl-4-ethynylbenzene;ethane
SMILESC#Cc1ccc(CCCC)cc1.CC
InChIInChI=1S/C12H14.C2H6/c1-3-5-6-12-9-7-11(4-2)8-10-12;1-2/h2,7-10H,3,5-6H2,1H3;1-2H3
InChIKeyPRUPNGRUAZFGOE-UHFFFAOYSA-N
MW188.31 g/mol
LogP4.04
Rot. Bonds3

About 1-butyl-4-ethynylbenzene;ethane

1-butyl-4-ethynylbenzene;ethane (PubChem CID 144704471) has the molecular formula C14H20 and a molecular weight of 188.31 g/mol. Its IUPAC name is 1-butyl-4-ethynylbenzene;ethane.

Molecular Properties

Compound Name1-butyl-4-ethynylbenzene;ethane
PubChem CID144704471
Molecular FormulaC14H20
Molecular Weight188.31 g/mol
Exact Mass188.16
IUPAC Name1-butyl-4-ethynylbenzene;ethane
SMILESC#Cc1ccc(CCCC)cc1.CC
InChIInChI=1S/C12H14.C2H6/c1-3-5-6-12-9-7-11(4-2)8-10-12;1-2/h2,7-10H,3,5-6H2,1H3;1-2H3
InChIKeyPRUPNGRUAZFGOE-UHFFFAOYSA-N
XLogP4.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 54.04
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-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 86053598
3-(4-ethynylphenyl)propan-1-ol
CID 90436112
1,4-bis[(4-butylphenyl)methyl]benzene;ethane
CID 91530011
4-(4-ethynylphenyl)-N,N-dimethylbutan-1-amine
CID 139494263
1-butyl-4-but-1-ynylbenzene
CID 173385360
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
1-butyl-4-nonylbenzene
CID 59545302
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 72534288
1-butyl-4-(3-methylbut-1-ynyl)benzene
CID 144704450

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-ethynylbenzene;ethane?
The IUPAC name of 1-butyl-4-ethynylbenzene;ethane (CID 144704471) is 1-butyl-4-ethynylbenzene;ethane.
What is the SMILES notation for 1-butyl-4-ethynylbenzene;ethane?
The canonical SMILES for 1-butyl-4-ethynylbenzene;ethane is C#Cc1ccc(CCCC)cc1.CC.
What is the InChIKey of 1-butyl-4-ethynylbenzene;ethane?
The InChIKey is PRUPNGRUAZFGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14.C2H6/c1-3-5-6-12-9-7-11(4-2)8-10-12;1-2/h2,7-10H,3,5-6H2,1H3;1-2H3.
What are the key properties of 1-butyl-4-ethynylbenzene;ethane?
1-butyl-4-ethynylbenzene;ethane has a molecular weight of 188.31 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-ethynylbenzene;ethane is sourced from PubChem (CID 144704471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).