bicyclo[2.2.0]hexa-1,3,5-triene;hex-1-yne

C12H14 — CID 174509817

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;hex-1-yne
SMILESC#CCCCC.c1cc2ccc1-2
InChIInChI=1S/C6H4.C6H10/c1-2-6-4-3-5(1)6;1-3-5-6-4-2/h1-4H;1H,4-6H2,2H3
InChIKeyLRHOSAMJAIRDHP-UHFFFAOYSA-N
MW158.24 g/mol
LogP3.48
Rot. Bonds2

About bicyclo[2.2.0]hexa-1,3,5-triene;hex-1-yne

bicyclo[2.2.0]hexa-1,3,5-triene;hex-1-yne (PubChem CID 174509817) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;hex-1-yne.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;hex-1-yne
PubChem CID174509817
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;hex-1-yne
SMILESC#CCCCC.c1cc2ccc1-2
InChIInChI=1S/C6H4.C6H10/c1-2-6-4-3-5(1)6;1-3-5-6-4-2/h1-4H;1H,4-6H2,2H3
InChIKeyLRHOSAMJAIRDHP-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 53.48
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 bicyclo[2.2.0]hexa-1,3,5-triene;hex-1-yne?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;hex-1-yne (CID 174509817) is bicyclo[2.2.0]hexa-1,3,5-triene;hex-1-yne.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;hex-1-yne?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;hex-1-yne is C#CCCCC.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;hex-1-yne?
The InChIKey is LRHOSAMJAIRDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C6H10/c1-2-6-4-3-5(1)6;1-3-5-6-4-2/h1-4H;1H,4-6H2,2H3.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;hex-1-yne?
bicyclo[2.2.0]hexa-1,3,5-triene;hex-1-yne has a molecular weight of 158.24 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;hex-1-yne is sourced from PubChem (CID 174509817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).