3-ethynylcyclohepta-1,3,5-triene

C9H8 — CID 15579900

IUPAC3-ethynylcyclohepta-1,3,5-triene
SMILESC#CC1=CC=CCC=C1
InChIInChI=1S/C9H8/c1-2-9-7-5-3-4-6-8-9/h1,3,5-8H,4H2
InChIKeyFOGYEVFCBSRTDG-UHFFFAOYSA-N
MW116.16 g/mol
LogP2.06
Rot. Bonds

About 3-ethynylcyclohepta-1,3,5-triene

3-ethynylcyclohepta-1,3,5-triene (PubChem CID 15579900) has the molecular formula C9H8 and a molecular weight of 116.16 g/mol. Its IUPAC name is 3-ethynylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-ethynylcyclohepta-1,3,5-triene
PubChem CID15579900
Molecular FormulaC9H8
Molecular Weight116.16 g/mol
Exact Mass116.06
IUPAC Name3-ethynylcyclohepta-1,3,5-triene
SMILESC#CC1=CC=CCC=C1
InChIInChI=1S/C9H8/c1-2-9-7-5-3-4-6-8-9/h1,3,5-8H,4H2
InChIKeyFOGYEVFCBSRTDG-UHFFFAOYSA-N
XLogP2.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 52.06
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

7-Methylene-1,3,5-cycloheptatriene
CID 136351
Cycloheptatrienylacetylide
CID 15203312
1-Ethinylcyclohexa-1,3-diene
CID 10944644
2-Ethynylcyclopentadiene
CID 15347748
2-Ethenyl-1,3,5-cycloheptatriene
CID 15567395
2-Methylhexa-1,3-dien-5-yne
CID 91427979
3-Ethynyl-2-fluorohexa-2,4-diene
CID 123649970
(3E,5Z)-3-ethynyl-2-(fluoromethyl)hepta-1,3,5-triene
CID 129131780
(3E,5E)-5-ethynyl-3-fluoroocta-1,3,5-triene
CID 138667762
(3Z)-2-fluoro-5-methylidenehepta-1,3-dien-6-yne
CID 143509194
(4Z,6Z)-8-fluoro-5-methylocta-4,6-dien-1-yne
CID 144950501
3-Ethynyl-7-fluoro-7-methylcyclohepta-1,3,5-triene
CID 156107877

Frequently Asked Questions

What is the IUPAC name of 3-ethynylcyclohepta-1,3,5-triene?
The IUPAC name of 3-ethynylcyclohepta-1,3,5-triene (CID 15579900) is 3-ethynylcyclohepta-1,3,5-triene.
What is the SMILES notation for 3-ethynylcyclohepta-1,3,5-triene?
The canonical SMILES for 3-ethynylcyclohepta-1,3,5-triene is C#CC1=CC=CCC=C1.
What is the InChIKey of 3-ethynylcyclohepta-1,3,5-triene?
The InChIKey is FOGYEVFCBSRTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8/c1-2-9-7-5-3-4-6-8-9/h1,3,5-8H,4H2.
What are the key properties of 3-ethynylcyclohepta-1,3,5-triene?
3-ethynylcyclohepta-1,3,5-triene has a molecular weight of 116.16 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynylcyclohepta-1,3,5-triene is sourced from PubChem (CID 15579900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).