1-(3-methoxybut-1-ynyl)cyclohexene

C11H16O — CID 91390074

IUPAC1-(3-methoxybut-1-ynyl)cyclohexene
SMILESCOC(C)C#CC1=CCCCC1
InChIInChI=1S/C11H16O/c1-10(12-2)8-9-11-6-4-3-5-7-11/h6,10H,3-5,7H2,1-2H3
InChIKeyHMXPSOJSSVTMAF-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.53
Rot. Bonds1

About 1-(3-methoxybut-1-ynyl)cyclohexene

1-(3-methoxybut-1-ynyl)cyclohexene (PubChem CID 91390074) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 1-(3-methoxybut-1-ynyl)cyclohexene.

Molecular Properties

Compound Name1-(3-methoxybut-1-ynyl)cyclohexene
PubChem CID91390074
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name1-(3-methoxybut-1-ynyl)cyclohexene
SMILESCOC(C)C#CC1=CCCCC1
InChIInChI=1S/C11H16O/c1-10(12-2)8-9-11-6-4-3-5-7-11/h6,10H,3-5,7H2,1-2H3
InChIKeyHMXPSOJSSVTMAF-UHFFFAOYSA-N
XLogP2.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3-methoxybut-1-ynyl)cyclohexene?
The IUPAC name of 1-(3-methoxybut-1-ynyl)cyclohexene (CID 91390074) is 1-(3-methoxybut-1-ynyl)cyclohexene.
What is the SMILES notation for 1-(3-methoxybut-1-ynyl)cyclohexene?
The canonical SMILES for 1-(3-methoxybut-1-ynyl)cyclohexene is COC(C)C#CC1=CCCCC1.
What is the InChIKey of 1-(3-methoxybut-1-ynyl)cyclohexene?
The InChIKey is HMXPSOJSSVTMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-10(12-2)8-9-11-6-4-3-5-7-11/h6,10H,3-5,7H2,1-2H3.
What are the key properties of 1-(3-methoxybut-1-ynyl)cyclohexene?
1-(3-methoxybut-1-ynyl)cyclohexene has a molecular weight of 164.25 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxybut-1-ynyl)cyclohexene is sourced from PubChem (CID 91390074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).