hex-1-en-5-ynylbenzene

C12H12 — CID 54176357

IUPAChex-1-en-5-ynylbenzene
SMILESC#CCCC=Cc1ccccc1
InChIInChI=1S/C12H12/c1-2-3-4-6-9-12-10-7-5-8-11-12/h1,5-11H,3-4H2
InChIKeyUZGSAENPLFUKSX-UHFFFAOYSA-N
MW156.23 g/mol
LogP3.11
Rot. Bonds3

About hex-1-en-5-ynylbenzene

hex-1-en-5-ynylbenzene (PubChem CID 54176357) has the molecular formula C12H12 and a molecular weight of 156.23 g/mol. Its IUPAC name is hex-1-en-5-ynylbenzene.

Molecular Properties

Compound Namehex-1-en-5-ynylbenzene
PubChem CID54176357
Molecular FormulaC12H12
Molecular Weight156.23 g/mol
Exact Mass156.09
IUPAC Namehex-1-en-5-ynylbenzene
SMILESC#CCCC=Cc1ccccc1
InChIInChI=1S/C12H12/c1-2-3-4-6-9-12-10-7-5-8-11-12/h1,5-11H,3-4H2
InChIKeyUZGSAENPLFUKSX-UHFFFAOYSA-N
XLogP3.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-5-iodopent-1-enyl]benzene
CID 87330563
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
[(Z)-3-prop-2-ynoxyprop-1-enyl]benzene
CID 129361921
ethane;[(E)-pent-1-enyl]benzene
CID 143265687
(E)-5-phenylpent-4-enal
CID 11105652
[(E)-5-bromopent-1-enyl]benzene
CID 10977131
[(E)-but-1-enyl]benzene;but-1-yne;but-1-ynylbenzene;pent-1-yne
CID 157093159
[(E)-6-bromohex-1-enyl]benzene
CID 11172477
[(E)-1-deuterio-4-phenylbut-3-enyl]benzene
CID 10375808
(E)-5-phenylpent-4-enoic acid
CID 5370650
hexa-1,5-diyne;phenol
CID 87989420
CID 140512150
CID 140512150

Frequently Asked Questions

What is the IUPAC name of hex-1-en-5-ynylbenzene?
The IUPAC name of hex-1-en-5-ynylbenzene (CID 54176357) is hex-1-en-5-ynylbenzene.
What is the SMILES notation for hex-1-en-5-ynylbenzene?
The canonical SMILES for hex-1-en-5-ynylbenzene is C#CCCC=Cc1ccccc1.
What is the InChIKey of hex-1-en-5-ynylbenzene?
The InChIKey is UZGSAENPLFUKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12/c1-2-3-4-6-9-12-10-7-5-8-11-12/h1,5-11H,3-4H2.
What are the key properties of hex-1-en-5-ynylbenzene?
hex-1-en-5-ynylbenzene has a molecular weight of 156.23 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-en-5-ynylbenzene is sourced from PubChem (CID 54176357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).