hex-4-ynylbenzene

C12H14 — CID 3251198

IUPAChex-4-ynylbenzene
SMILESCC#CCCCc1ccccc1
InChIInChI=1S/C12H14/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,4,6,9H2,1H3
InChIKeyBYQGPSNMZZGRQP-UHFFFAOYSA-N
MW158.24 g/mol
LogP3.03
Rot. Bonds3

About hex-4-ynylbenzene

hex-4-ynylbenzene (PubChem CID 3251198) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is hex-4-ynylbenzene.

Molecular Properties

Compound Namehex-4-ynylbenzene
PubChem CID3251198
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Namehex-4-ynylbenzene
SMILESCC#CCCCc1ccccc1
InChIInChI=1S/C12H14/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,4,6,9H2,1H3
InChIKeyBYQGPSNMZZGRQP-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of hex-4-ynylbenzene?
The IUPAC name of hex-4-ynylbenzene (CID 3251198) is hex-4-ynylbenzene.
What is the SMILES notation for hex-4-ynylbenzene?
The canonical SMILES for hex-4-ynylbenzene is CC#CCCCc1ccccc1.
What is the InChIKey of hex-4-ynylbenzene?
The InChIKey is BYQGPSNMZZGRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,4,6,9H2,1H3.
What are the key properties of hex-4-ynylbenzene?
hex-4-ynylbenzene has a molecular weight of 158.24 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hex-4-ynylbenzene is sourced from PubChem (CID 3251198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).