1-butyl-4-but-1-ynylbenzene

C14H18 — CID 173385360

IUPAC1-butyl-4-but-1-ynylbenzene
SMILESCCC#Cc1ccc(CCCC)cc1
InChIInChI=1S/C14H18/c1-3-5-7-13-9-11-14(12-10-13)8-6-4-2/h9-12H,3-5,7H2,1-2H3
InChIKeyITCWTNVZGGKXRC-UHFFFAOYSA-N
MW186.30 g/mol
LogP3.79
Rot. Bonds3

About 1-butyl-4-but-1-ynylbenzene

1-butyl-4-but-1-ynylbenzene (PubChem CID 173385360) has the molecular formula C14H18 and a molecular weight of 186.30 g/mol. Its IUPAC name is 1-butyl-4-but-1-ynylbenzene.

Molecular Properties

Compound Name1-butyl-4-but-1-ynylbenzene
PubChem CID173385360
Molecular FormulaC14H18
Molecular Weight186.30 g/mol
Exact Mass186.14
IUPAC Name1-butyl-4-but-1-ynylbenzene
SMILESCCC#Cc1ccc(CCCC)cc1
InChIInChI=1S/C14H18/c1-3-5-7-13-9-11-14(12-10-13)8-6-4-2/h9-12H,3-5,7H2,1-2H3
InChIKeyITCWTNVZGGKXRC-UHFFFAOYSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-butyl-4-but-1-ynylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-butylphenyl)-N-ethylprop-2-yn-1-amine
CID 114498039
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
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
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-(2-fluoroethynyl)-4-pentylbenzene
CID 18960146
1-(2-bromoethynyl)-4-pentylbenzene
CID 14716422

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-but-1-ynylbenzene?
The IUPAC name of 1-butyl-4-but-1-ynylbenzene (CID 173385360) is 1-butyl-4-but-1-ynylbenzene.
What is the SMILES notation for 1-butyl-4-but-1-ynylbenzene?
The canonical SMILES for 1-butyl-4-but-1-ynylbenzene is CCC#Cc1ccc(CCCC)cc1.
What is the InChIKey of 1-butyl-4-but-1-ynylbenzene?
The InChIKey is ITCWTNVZGGKXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18/c1-3-5-7-13-9-11-14(12-10-13)8-6-4-2/h9-12H,3-5,7H2,1-2H3.
What are the key properties of 1-butyl-4-but-1-ynylbenzene?
1-butyl-4-but-1-ynylbenzene has a molecular weight of 186.30 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-but-1-ynylbenzene is sourced from PubChem (CID 173385360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).