1-ethynylcyclohexa-1,3-diene

C8H8 — CID 10944644

IUPAC1-ethynylcyclohexa-1,3-diene
SMILESC#CC1=CC=CCC1
InChIInChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h1,3-4,6H,5,7H2
InChIKeyYWSWBAIBPIGDBC-UHFFFAOYSA-N
MW104.15 g/mol
LogP1.90
Rot. Bonds

About 1-ethynylcyclohexa-1,3-diene

1-ethynylcyclohexa-1,3-diene (PubChem CID 10944644) has the molecular formula C8H8 and a molecular weight of 104.15 g/mol. Its IUPAC name is 1-ethynylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-ethynylcyclohexa-1,3-diene
PubChem CID10944644
Molecular FormulaC8H8
Molecular Weight104.15 g/mol
Exact Mass104.06
IUPAC Name1-ethynylcyclohexa-1,3-diene
SMILESC#CC1=CC=CCC1
InChIInChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h1,3-4,6H,5,7H2
InChIKeyYWSWBAIBPIGDBC-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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Frequently Asked Questions

What is the IUPAC name of 1-ethynylcyclohexa-1,3-diene?
The IUPAC name of 1-ethynylcyclohexa-1,3-diene (CID 10944644) is 1-ethynylcyclohexa-1,3-diene.
What is the SMILES notation for 1-ethynylcyclohexa-1,3-diene?
The canonical SMILES for 1-ethynylcyclohexa-1,3-diene is C#CC1=CC=CCC1.
What is the InChIKey of 1-ethynylcyclohexa-1,3-diene?
The InChIKey is YWSWBAIBPIGDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h1,3-4,6H,5,7H2.
What are the key properties of 1-ethynylcyclohexa-1,3-diene?
1-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 1-ethynylcyclohexa-1,3-diene is sourced from PubChem (CID 10944644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).