4-ethynyl-1-methylcyclohexene

C9H12 — CID 10261083

IUPAC4-ethynyl-1-methylcyclohexene
SMILESC#CC1CC=C(C)CC1
InChIInChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h1,4,9H,5-7H2,2H3
InChIKeyBGKWGCGASCMSJY-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.37
Rot. Bonds

About 4-ethynyl-1-methylcyclohexene

4-ethynyl-1-methylcyclohexene (PubChem CID 10261083) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 4-ethynyl-1-methylcyclohexene.

Molecular Properties

Compound Name4-ethynyl-1-methylcyclohexene
PubChem CID10261083
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name4-ethynyl-1-methylcyclohexene
SMILESC#CC1CC=C(C)CC1
InChIInChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h1,4,9H,5-7H2,2H3
InChIKeyBGKWGCGASCMSJY-UHFFFAOYSA-N
XLogP2.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
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-ethynyl-1-methylcyclohexene?
The IUPAC name of 4-ethynyl-1-methylcyclohexene (CID 10261083) is 4-ethynyl-1-methylcyclohexene.
What is the SMILES notation for 4-ethynyl-1-methylcyclohexene?
The canonical SMILES for 4-ethynyl-1-methylcyclohexene is C#CC1CC=C(C)CC1.
What is the InChIKey of 4-ethynyl-1-methylcyclohexene?
The InChIKey is BGKWGCGASCMSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h1,4,9H,5-7H2,2H3.
What are the key properties of 4-ethynyl-1-methylcyclohexene?
4-ethynyl-1-methylcyclohexene has a molecular weight of 120.19 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-methylcyclohexene is sourced from PubChem (CID 10261083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).