2-ethynylcyclohexa-1,3-diene

C8H8 — CID 18408621

IUPAC2-ethynylcyclohexa-1,3-diene
SMILESC#CC1=CCCC=C1
InChIInChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h1,4,6-7H,3,5H2
InChIKeyLBECASOGTXJZAU-UHFFFAOYSA-N
MW104.15 g/mol
LogP1.90
Rot. Bonds

About 2-ethynylcyclohexa-1,3-diene

2-ethynylcyclohexa-1,3-diene (PubChem CID 18408621) has the molecular formula C8H8 and a molecular weight of 104.15 g/mol. Its IUPAC name is 2-ethynylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethynylcyclohexa-1,3-diene
PubChem CID18408621
Molecular FormulaC8H8
Molecular Weight104.15 g/mol
Exact Mass104.06
IUPAC Name2-ethynylcyclohexa-1,3-diene
SMILESC#CC1=CCCC=C1
InChIInChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h1,4,6-7H,3,5H2
InChIKeyLBECASOGTXJZAU-UHFFFAOYSA-N
XLogP1.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.15
LogP ≤ 51.90
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

5,6-Bis(methylene)-1,3-cyclohexadiene
CID 141735
Cycloheptatrienylacetylide
CID 15203312
1-Ethinylcyclohexa-1,3-diene
CID 10944644
Ferrocenylethyne
CID 10965752
Ethynylcyclopentadiene
CID 12077721
1,3-Cyclohexadiene, 5-ethynyl-
CID 12291486
2-Ethenylcyclohexa-1,3-diene
CID 12671693
5-Ethenylidenecyclohexa-1,3-diene
CID 20183928
(5S)-5-ethynylcyclohexa-1,3-diene
CID 90883281
2-Phenylethynylbenzene;bis(yttrium)
CID 135041480
5-Fluoro-2-prop-1-ynylcyclohexa-1,3-diene
CID 89176308
(4Z,6E)-4-ethynyl-7-fluoroocta-1,4,6-triene
CID 89419046

Frequently Asked Questions

What is the IUPAC name of 2-ethynylcyclohexa-1,3-diene?
The IUPAC name of 2-ethynylcyclohexa-1,3-diene (CID 18408621) is 2-ethynylcyclohexa-1,3-diene.
What is the SMILES notation for 2-ethynylcyclohexa-1,3-diene?
The canonical SMILES for 2-ethynylcyclohexa-1,3-diene is C#CC1=CCCC=C1.
What is the InChIKey of 2-ethynylcyclohexa-1,3-diene?
The InChIKey is LBECASOGTXJZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h1,4,6-7H,3,5H2.
What are the key properties of 2-ethynylcyclohexa-1,3-diene?
2-ethynylcyclohexa-1,3-diene has a molecular weight of 104.15 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynylcyclohexa-1,3-diene is sourced from PubChem (CID 18408621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).