1-butyl-3-(2-phenylethynyl)benzene

C18H18 — CID 139636204

IUPAC1-butyl-3-(2-phenylethynyl)benzene
SMILESCCCCc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C18H18/c1-2-3-8-17-11-7-12-18(15-17)14-13-16-9-5-4-6-10-16/h4-7,9-12,15H,2-3,8H2,1H3
InChIKeyFTHWSPUGZWPTPP-UHFFFAOYSA-N
MW234.34 g/mol
LogP4.43
Rot. Bonds3

About 1-butyl-3-(2-phenylethynyl)benzene

1-butyl-3-(2-phenylethynyl)benzene (PubChem CID 139636204) has the molecular formula C18H18 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-butyl-3-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1-butyl-3-(2-phenylethynyl)benzene
PubChem CID139636204
Molecular FormulaC18H18
Molecular Weight234.34 g/mol
Exact Mass234.14
IUPAC Name1-butyl-3-(2-phenylethynyl)benzene
SMILESCCCCc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C18H18/c1-2-3-8-17-11-7-12-18(15-17)14-13-16-9-5-4-6-10-16/h4-7,9-12,15H,2-3,8H2,1H3
InChIKeyFTHWSPUGZWPTPP-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.43
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-butyl-3-pent-1-ynylbenzene
CID 145057791
1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene
CID 174446614
1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene
CID 174432880
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
3-butyl-N-(3-butylphenyl)-N-phenylaniline
CID 90178850
butylbenzene;propylbenzene
CID 142022125
[5-hexyl-2-(2-phenylethynyl)phenyl]methanol
CID 101034696
5-pentyl-2-(2-phenylethynyl)benzoic acid
CID 170556302
2-butyl-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 19912364
1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene
CID 102218945
2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 118227939

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-phenylethynyl)benzene?
The IUPAC name of 1-butyl-3-(2-phenylethynyl)benzene (CID 139636204) is 1-butyl-3-(2-phenylethynyl)benzene.
What is the SMILES notation for 1-butyl-3-(2-phenylethynyl)benzene?
The canonical SMILES for 1-butyl-3-(2-phenylethynyl)benzene is CCCCc1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of 1-butyl-3-(2-phenylethynyl)benzene?
The InChIKey is FTHWSPUGZWPTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18/c1-2-3-8-17-11-7-12-18(15-17)14-13-16-9-5-4-6-10-16/h4-7,9-12,15H,2-3,8H2,1H3.
What are the key properties of 1-butyl-3-(2-phenylethynyl)benzene?
1-butyl-3-(2-phenylethynyl)benzene has a molecular weight of 234.34 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-phenylethynyl)benzene is sourced from PubChem (CID 139636204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).