3-[(Z)-2-ethynyloct-1-enyl]-2,2-dimethyloxirane

C14H22O — CID 11229521

IUPAC3-[(Z)-2-ethynyloct-1-enyl]-2,2-dimethyloxirane
SMILESC#C/C(=C\C1OC1(C)C)CCCCCC
InChIInChI=1S/C14H22O/c1-5-7-8-9-10-12(6-2)11-13-14(3,4)15-13/h2,11,13H,5,7-10H2,1,3-4H3/b12-11+
InChIKeyBFTSFHUHFIFQKU-VAWYXSNFSA-N
MW206.33 g/mol
LogP3.69
Rot. Bonds6

About 3-[(Z)-2-ethynyloct-1-enyl]-2,2-dimethyloxirane

3-[(Z)-2-ethynyloct-1-enyl]-2,2-dimethyloxirane (PubChem CID 11229521) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-[(Z)-2-ethynyloct-1-enyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[(Z)-2-ethynyloct-1-enyl]-2,2-dimethyloxirane
PubChem CID11229521
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name3-[(Z)-2-ethynyloct-1-enyl]-2,2-dimethyloxirane
SMILESC#C/C(=C\C1OC1(C)C)CCCCCC
InChIInChI=1S/C14H22O/c1-5-7-8-9-10-12(6-2)11-13-14(3,4)15-13/h2,11,13H,5,7-10H2,1,3-4H3/b12-11+
InChIKeyBFTSFHUHFIFQKU-VAWYXSNFSA-N
XLogP3.69
TPSA12.53 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': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(Z)-2-ethynyloct-1-enyl]-2,2-dimethyloxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-ethynyloct-1-enyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[(Z)-2-ethynyloct-1-enyl]-2,2-dimethyloxirane (CID 11229521) is 3-[(Z)-2-ethynyloct-1-enyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[(Z)-2-ethynyloct-1-enyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[(Z)-2-ethynyloct-1-enyl]-2,2-dimethyloxirane is C#C/C(=C\C1OC1(C)C)CCCCCC.
What is the InChIKey of 3-[(Z)-2-ethynyloct-1-enyl]-2,2-dimethyloxirane?
The InChIKey is BFTSFHUHFIFQKU-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H22O/c1-5-7-8-9-10-12(6-2)11-13-14(3,4)15-13/h2,11,13H,5,7-10H2,1,3-4H3/b12-11+.
What are the key properties of 3-[(Z)-2-ethynyloct-1-enyl]-2,2-dimethyloxirane?
3-[(Z)-2-ethynyloct-1-enyl]-2,2-dimethyloxirane 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-[(Z)-2-ethynyloct-1-enyl]-2,2-dimethyloxirane is sourced from PubChem (CID 11229521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).