1-prop-2-ynylcyclohexene

C9H12 — CID 21406436

IUPAC1-prop-2-ynylcyclohexene
SMILESC#CCC1=CCCCC1
InChIInChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h1,7H,3-6,8H2
InChIKeyOZYXWWWWTDBLEE-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.51
Rot. Bonds1

About 1-prop-2-ynylcyclohexene

1-prop-2-ynylcyclohexene (PubChem CID 21406436) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 1-prop-2-ynylcyclohexene.

Molecular Properties

Compound Name1-prop-2-ynylcyclohexene
PubChem CID21406436
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name1-prop-2-ynylcyclohexene
SMILESC#CCC1=CCCCC1
InChIInChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h1,7H,3-6,8H2
InChIKeyOZYXWWWWTDBLEE-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
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 1-prop-2-ynylcyclohexene?
The IUPAC name of 1-prop-2-ynylcyclohexene (CID 21406436) is 1-prop-2-ynylcyclohexene.
What is the SMILES notation for 1-prop-2-ynylcyclohexene?
The canonical SMILES for 1-prop-2-ynylcyclohexene is C#CCC1=CCCCC1.
What is the InChIKey of 1-prop-2-ynylcyclohexene?
The InChIKey is OZYXWWWWTDBLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h1,7H,3-6,8H2.
What are the key properties of 1-prop-2-ynylcyclohexene?
1-prop-2-ynylcyclohexene has a molecular weight of 120.19 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylcyclohexene is sourced from PubChem (CID 21406436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).