hex-3-en-1-yn-3-ylbenzene

C12H12 — CID 144766057

IUPAChex-3-en-1-yn-3-ylbenzene
SMILESC#CC(=CCC)c1ccccc1
InChIInChI=1S/C12H12/c1-3-8-11(4-2)12-9-6-5-7-10-12/h2,5-10H,3H2,1H3
InChIKeyITNSYMJIHCEKPB-UHFFFAOYSA-N
MW156.23 g/mol
LogP3.11
Rot. Bonds2

About hex-3-en-1-yn-3-ylbenzene

hex-3-en-1-yn-3-ylbenzene (PubChem CID 144766057) has the molecular formula C12H12 and a molecular weight of 156.23 g/mol. Its IUPAC name is hex-3-en-1-yn-3-ylbenzene.

Molecular Properties

Compound Namehex-3-en-1-yn-3-ylbenzene
PubChem CID144766057
Molecular FormulaC12H12
Molecular Weight156.23 g/mol
Exact Mass156.09
IUPAC Namehex-3-en-1-yn-3-ylbenzene
SMILESC#CC(=CCC)c1ccccc1
InChIInChI=1S/C12H12/c1-3-8-11(4-2)12-9-6-5-7-10-12/h2,5-10H,3H2,1H3
InChIKeyITNSYMJIHCEKPB-UHFFFAOYSA-N
XLogP3.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 53.11
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

[(E)-6-bromohex-3-en-1-yn-3-yl]benzene
CID 139252123
1-bromobut-1-enylbenzene
CID 73187599
1-methoxybut-1-enylbenzene
CID 69305429
N,N-dimethyl-1-phenylbut-1-en-1-amine
CID 154209474
6-iodohexa-3,5-dien-1-yn-3-ylbenzene
CID 71377976
[(1E,3Z)-4-phenylhexa-1,3-dien-5-ynyl]benzene
CID 100974511
(Z)-2-phenylhex-2-enenitrile
CID 5463415
2-hydroxy-1-phenylpent-2-en-1-one
CID 154192343
3-phenylhex-3-en-2-one
CID 130637770
1-methyl-4-[(E)-1-phenylbut-1-enyl]benzene
CID 102093677
(Z)-N-ethyl-2-phenylpent-2-en-1-imine
CID 143898078
(E)-1,2-diphenylpent-2-en-1-one
CID 14568344

Frequently Asked Questions

What is the IUPAC name of hex-3-en-1-yn-3-ylbenzene?
The IUPAC name of hex-3-en-1-yn-3-ylbenzene (CID 144766057) is hex-3-en-1-yn-3-ylbenzene.
What is the SMILES notation for hex-3-en-1-yn-3-ylbenzene?
The canonical SMILES for hex-3-en-1-yn-3-ylbenzene is C#CC(=CCC)c1ccccc1.
What is the InChIKey of hex-3-en-1-yn-3-ylbenzene?
The InChIKey is ITNSYMJIHCEKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12/c1-3-8-11(4-2)12-9-6-5-7-10-12/h2,5-10H,3H2,1H3.
What are the key properties of hex-3-en-1-yn-3-ylbenzene?
hex-3-en-1-yn-3-ylbenzene has a molecular weight of 156.23 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-en-1-yn-3-ylbenzene is sourced from PubChem (CID 144766057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).