oct-6-yn-2-ylbenzene

C14H18 — CID 101063649

IUPACoct-6-yn-2-ylbenzene
SMILESCC#CCCCC(C)c1ccccc1
InChIInChI=1S/C14H18/c1-3-4-5-7-10-13(2)14-11-8-6-9-12-14/h6,8-9,11-13H,5,7,10H2,1-2H3
InChIKeyHWBYYZYPEBAEQK-UHFFFAOYSA-N
MW186.30 g/mol
LogP3.98
Rot. Bonds4

About oct-6-yn-2-ylbenzene

oct-6-yn-2-ylbenzene (PubChem CID 101063649) has the molecular formula C14H18 and a molecular weight of 186.30 g/mol. Its IUPAC name is oct-6-yn-2-ylbenzene.

Molecular Properties

Compound Nameoct-6-yn-2-ylbenzene
PubChem CID101063649
Molecular FormulaC14H18
Molecular Weight186.30 g/mol
Exact Mass186.14
IUPAC Nameoct-6-yn-2-ylbenzene
SMILESCC#CCCCC(C)c1ccccc1
InChIInChI=1S/C14H18/c1-3-4-5-7-10-13(2)14-11-8-6-9-12-14/h6,8-9,11-13H,5,7,10H2,1-2H3
InChIKeyHWBYYZYPEBAEQK-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 53.98
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'}

Analyze oct-6-yn-2-ylbenzene 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

5-chloropentan-2-ylbenzene
CID 524354
[(2R)-5-phenylpentan-2-yl]benzene
CID 143889057
2-phenyl-N-propyloct-6-yn-1-amine
CID 113456169
2,14-diphenylpentadecan-8-ol
CID 71175182
6-phenylhexan-2-ylbenzene
CID 19704587
pentan-2-ylbenzene
CID 17627
4-chlorobutan-2-ylbenzene
CID 570466
N-(2-methylpropyl)-2-phenylhept-5-yn-1-amine
CID 81026656
trichloro(3-phenylbutyl)silane
CID 12887571
ethane;(1-ethyl-5-phenylhexyl)benzene
CID 154659485
(1-ethyl-9-phenyldecyl)benzene
CID 154659486
undec-10-en-2-ylbenzene
CID 140694797

Frequently Asked Questions

What is the IUPAC name of oct-6-yn-2-ylbenzene?
The IUPAC name of oct-6-yn-2-ylbenzene (CID 101063649) is oct-6-yn-2-ylbenzene.
What is the SMILES notation for oct-6-yn-2-ylbenzene?
The canonical SMILES for oct-6-yn-2-ylbenzene is CC#CCCCC(C)c1ccccc1.
What is the InChIKey of oct-6-yn-2-ylbenzene?
The InChIKey is HWBYYZYPEBAEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18/c1-3-4-5-7-10-13(2)14-11-8-6-9-12-14/h6,8-9,11-13H,5,7,10H2,1-2H3.
What are the key properties of oct-6-yn-2-ylbenzene?
oct-6-yn-2-ylbenzene has a molecular weight of 186.30 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for oct-6-yn-2-ylbenzene is sourced from PubChem (CID 101063649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).