1-ethynyl-2-methoxycyclohexene

C9H12O — CID 135048965

IUPAC1-ethynyl-2-methoxycyclohexene
SMILESC#CC1=C(OC)CCCC1
InChIInChI=1S/C9H12O/c1-3-8-6-4-5-7-9(8)10-2/h1H,4-7H2,2H3
InChIKeyFUPLNMCPAYWMNT-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.09
Rot. Bonds1

About 1-ethynyl-2-methoxycyclohexene

1-ethynyl-2-methoxycyclohexene (PubChem CID 135048965) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 1-ethynyl-2-methoxycyclohexene.

Molecular Properties

Compound Name1-ethynyl-2-methoxycyclohexene
PubChem CID135048965
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name1-ethynyl-2-methoxycyclohexene
SMILESC#CC1=C(OC)CCCC1
InChIInChI=1S/C9H12O/c1-3-8-6-4-5-7-9(8)10-2/h1H,4-7H2,2H3
InChIKeyFUPLNMCPAYWMNT-UHFFFAOYSA-N
XLogP2.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.09
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-ethynyl-2-methoxycyclohexene?
The IUPAC name of 1-ethynyl-2-methoxycyclohexene (CID 135048965) is 1-ethynyl-2-methoxycyclohexene.
What is the SMILES notation for 1-ethynyl-2-methoxycyclohexene?
The canonical SMILES for 1-ethynyl-2-methoxycyclohexene is C#CC1=C(OC)CCCC1.
What is the InChIKey of 1-ethynyl-2-methoxycyclohexene?
The InChIKey is FUPLNMCPAYWMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-3-8-6-4-5-7-9(8)10-2/h1H,4-7H2,2H3.
What are the key properties of 1-ethynyl-2-methoxycyclohexene?
1-ethynyl-2-methoxycyclohexene has a molecular weight of 136.19 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-methoxycyclohexene is sourced from PubChem (CID 135048965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).