1-ethynyl-4-hex-1-ynylbenzene

C14H14 — CID 19050497

IUPAC1-ethynyl-4-hex-1-ynylbenzene
SMILESC#Cc1ccc(C#CCCCC)cc1
InChIInChI=1S/C14H14/c1-3-5-6-7-8-14-11-9-13(4-2)10-12-14/h2,9-12H,3,5-6H2,1H3
InChIKeySJWNJNWEZJVLRS-UHFFFAOYSA-N
MW182.27 g/mol
LogP3.21
Rot. Bonds2

About 1-ethynyl-4-hex-1-ynylbenzene

1-ethynyl-4-hex-1-ynylbenzene (PubChem CID 19050497) has the molecular formula C14H14 and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-ethynyl-4-hex-1-ynylbenzene.

Molecular Properties

Compound Name1-ethynyl-4-hex-1-ynylbenzene
PubChem CID19050497
Molecular FormulaC14H14
Molecular Weight182.27 g/mol
Exact Mass182.11
IUPAC Name1-ethynyl-4-hex-1-ynylbenzene
SMILESC#Cc1ccc(C#CCCCC)cc1
InChIInChI=1S/C14H14/c1-3-5-6-7-8-14-11-9-13(4-2)10-12-14/h2,9-12H,3,5-6H2,1H3
InChIKeySJWNJNWEZJVLRS-UHFFFAOYSA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-hex-1-ynylaniline
CID 11845914
(4-hex-1-ynylphenyl)methanol
CID 101212882
1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
1-fluoro-4-(4-hex-1-ynylphenyl)benzene
CID 19386407
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 86053598
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol
CID 173376467
tridec-1-ynylbenzene
CID 19991064
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
1-[(E)-dec-3-en-1,5-diynyl]-4-[4-[(E)-dec-3-en-1,5-diynyl]phenyl]benzene
CID 12022913

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-hex-1-ynylbenzene?
The IUPAC name of 1-ethynyl-4-hex-1-ynylbenzene (CID 19050497) is 1-ethynyl-4-hex-1-ynylbenzene.
What is the SMILES notation for 1-ethynyl-4-hex-1-ynylbenzene?
The canonical SMILES for 1-ethynyl-4-hex-1-ynylbenzene is C#Cc1ccc(C#CCCCC)cc1.
What is the InChIKey of 1-ethynyl-4-hex-1-ynylbenzene?
The InChIKey is SJWNJNWEZJVLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14/c1-3-5-6-7-8-14-11-9-13(4-2)10-12-14/h2,9-12H,3,5-6H2,1H3.
What are the key properties of 1-ethynyl-4-hex-1-ynylbenzene?
1-ethynyl-4-hex-1-ynylbenzene has a molecular weight of 182.27 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-hex-1-ynylbenzene is sourced from PubChem (CID 19050497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).