2-hex-4-ynylbicyclo[2.2.1]hepta-2,5-diene

C13H16 — CID 15189129

IUPAC2-hex-4-ynylbicyclo[2.2.1]hepta-2,5-diene
SMILESCC#CCCCC1=CC2C=CC1C2
InChIInChI=1S/C13H16/c1-2-3-4-5-6-12-9-11-7-8-13(12)10-11/h7-9,11,13H,4-6,10H2,1H3
InChIKeyPFPUNAZWOLBSQH-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.31
Rot. Bonds3

About 2-hex-4-ynylbicyclo[2.2.1]hepta-2,5-diene

2-hex-4-ynylbicyclo[2.2.1]hepta-2,5-diene (PubChem CID 15189129) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2-hex-4-ynylbicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2-hex-4-ynylbicyclo[2.2.1]hepta-2,5-diene
PubChem CID15189129
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name2-hex-4-ynylbicyclo[2.2.1]hepta-2,5-diene
SMILESCC#CCCCC1=CC2C=CC1C2
InChIInChI=1S/C13H16/c1-2-3-4-5-6-12-9-11-7-8-13(12)10-11/h7-9,11,13H,4-6,10H2,1H3
InChIKeyPFPUNAZWOLBSQH-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hex-4-ynylbicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2-hex-4-ynylbicyclo[2.2.1]hepta-2,5-diene (CID 15189129) is 2-hex-4-ynylbicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2-hex-4-ynylbicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2-hex-4-ynylbicyclo[2.2.1]hepta-2,5-diene is CC#CCCCC1=CC2C=CC1C2.
What is the InChIKey of 2-hex-4-ynylbicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is PFPUNAZWOLBSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-2-3-4-5-6-12-9-11-7-8-13(12)10-11/h7-9,11,13H,4-6,10H2,1H3.
What are the key properties of 2-hex-4-ynylbicyclo[2.2.1]hepta-2,5-diene?
2-hex-4-ynylbicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 172.27 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-4-ynylbicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 15189129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).