4-prop-2-ynylcyclohexene

C9H12 — CID 14247471

IUPAC4-prop-2-ynylcyclohexene
SMILESC#CCC1CC=CCC1
InChIInChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h1,3-4,9H,5-8H2
InChIKeyWNBGFZDWCPKMIN-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.37
Rot. Bonds1

About 4-prop-2-ynylcyclohexene

4-prop-2-ynylcyclohexene (PubChem CID 14247471) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 4-prop-2-ynylcyclohexene.

Molecular Properties

Compound Name4-prop-2-ynylcyclohexene
PubChem CID14247471
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name4-prop-2-ynylcyclohexene
SMILESC#CCC1CC=CCC1
InChIInChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h1,3-4,9H,5-8H2
InChIKeyWNBGFZDWCPKMIN-UHFFFAOYSA-N
XLogP2.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-ynylcyclohexene?
The IUPAC name of 4-prop-2-ynylcyclohexene (CID 14247471) is 4-prop-2-ynylcyclohexene.
What is the SMILES notation for 4-prop-2-ynylcyclohexene?
The canonical SMILES for 4-prop-2-ynylcyclohexene is C#CCC1CC=CCC1.
What is the InChIKey of 4-prop-2-ynylcyclohexene?
The InChIKey is WNBGFZDWCPKMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h1,3-4,9H,5-8H2.
What are the key properties of 4-prop-2-ynylcyclohexene?
4-prop-2-ynylcyclohexene has a molecular weight of 120.19 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynylcyclohexene is sourced from PubChem (CID 14247471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).