3-oct-1-yn-3-yloxycyclohexene

C14H22O — CID 25214578

IUPAC3-oct-1-yn-3-yloxycyclohexene
SMILESC#CC(CCCCC)OC1C=CCCC1
InChIInChI=1S/C14H22O/c1-3-5-7-10-13(4-2)15-14-11-8-6-9-12-14/h2,8,11,13-14H,3,5-7,9-10,12H2,1H3
InChIKeySRGIQSFSKMELBR-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.69
Rot. Bonds6

About 3-oct-1-yn-3-yloxycyclohexene

3-oct-1-yn-3-yloxycyclohexene (PubChem CID 25214578) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-oct-1-yn-3-yloxycyclohexene.

Molecular Properties

Compound Name3-oct-1-yn-3-yloxycyclohexene
PubChem CID25214578
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name3-oct-1-yn-3-yloxycyclohexene
SMILESC#CC(CCCCC)OC1C=CCCC1
InChIInChI=1S/C14H22O/c1-3-5-7-10-13(4-2)15-14-11-8-6-9-12-14/h2,8,11,13-14H,3,5-7,9-10,12H2,1H3
InChIKeySRGIQSFSKMELBR-UHFFFAOYSA-N
XLogP3.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-oct-1-yn-3-yloxycyclohexene?
The IUPAC name of 3-oct-1-yn-3-yloxycyclohexene (CID 25214578) is 3-oct-1-yn-3-yloxycyclohexene.
What is the SMILES notation for 3-oct-1-yn-3-yloxycyclohexene?
The canonical SMILES for 3-oct-1-yn-3-yloxycyclohexene is C#CC(CCCCC)OC1C=CCCC1.
What is the InChIKey of 3-oct-1-yn-3-yloxycyclohexene?
The InChIKey is SRGIQSFSKMELBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-3-5-7-10-13(4-2)15-14-11-8-6-9-12-14/h2,8,11,13-14H,3,5-7,9-10,12H2,1H3.
What are the key properties of 3-oct-1-yn-3-yloxycyclohexene?
3-oct-1-yn-3-yloxycyclohexene has a molecular weight of 206.33 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oct-1-yn-3-yloxycyclohexene is sourced from PubChem (CID 25214578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).