1-but-3-ynylcyclohexene

C10H14 — CID 54186163

IUPAC1-but-3-ynylcyclohexene
SMILESC#CCCC1=CCCCC1
InChIInChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h1,8H,3-7,9H2
InChIKeyLPLWFXHCGSSCIS-UHFFFAOYSA-N
MW134.22 g/mol
LogP2.90
Rot. Bonds2

About 1-but-3-ynylcyclohexene

1-but-3-ynylcyclohexene (PubChem CID 54186163) has the molecular formula C10H14 and a molecular weight of 134.22 g/mol. Its IUPAC name is 1-but-3-ynylcyclohexene.

Molecular Properties

Compound Name1-but-3-ynylcyclohexene
PubChem CID54186163
Molecular FormulaC10H14
Molecular Weight134.22 g/mol
Exact Mass134.11
IUPAC Name1-but-3-ynylcyclohexene
SMILESC#CCCC1=CCCCC1
InChIInChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h1,8H,3-7,9H2
InChIKeyLPLWFXHCGSSCIS-UHFFFAOYSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-but-3-ynylcyclohexene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynylcyclohexene?
The IUPAC name of 1-but-3-ynylcyclohexene (CID 54186163) is 1-but-3-ynylcyclohexene.
What is the SMILES notation for 1-but-3-ynylcyclohexene?
The canonical SMILES for 1-but-3-ynylcyclohexene is C#CCCC1=CCCCC1.
What is the InChIKey of 1-but-3-ynylcyclohexene?
The InChIKey is LPLWFXHCGSSCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h1,8H,3-7,9H2.
What are the key properties of 1-but-3-ynylcyclohexene?
1-but-3-ynylcyclohexene has a molecular weight of 134.22 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynylcyclohexene is sourced from PubChem (CID 54186163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).