Citronellyl vinyl ether

C12H22O — CID 22320909

IUPAC8-ethenoxy-2,6-dimethyloct-2-ene
SMILESCC(CCC=C(C)C)CCOC=C
InChIInChI=1S/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h5,7,12H,1,6,8-10H2,2-4H3
InChIKeyPWCLCTUZQHYTKS-UHFFFAOYSA-N
MW182.30 g/mol
LogP4.50
Rot. Bonds7

About Citronellyl vinyl ether

Citronellyl vinyl ether (PubChem CID 22320909) has the molecular formula C12H22O and a molecular weight of 182.30 g/mol. Its IUPAC name is 8-ethenoxy-2,6-dimethyloct-2-ene.

Molecular Properties

Compound NameCitronellyl vinyl ether
PubChem CID22320909
Molecular FormulaC12H22O
Molecular Weight182.30 g/mol
Exact Mass182.17
IUPAC Name8-ethenoxy-2,6-dimethyloct-2-ene
SMILESCC(CCC=C(C)C)CCOC=C
InChIInChI=1S/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h5,7,12H,1,6,8-10H2,2-4H3
InChIKeyPWCLCTUZQHYTKS-UHFFFAOYSA-N
XLogP4.50
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity155

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.30
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze Citronellyl vinyl ether 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 Citronellyl vinyl ether?
The IUPAC name of Citronellyl vinyl ether (CID 22320909) is 8-ethenoxy-2,6-dimethyloct-2-ene.
What is the SMILES notation for Citronellyl vinyl ether?
The canonical SMILES for Citronellyl vinyl ether is CC(CCC=C(C)C)CCOC=C.
What is the InChIKey of Citronellyl vinyl ether?
The InChIKey is PWCLCTUZQHYTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h5,7,12H,1,6,8-10H2,2-4H3.
What are the key properties of Citronellyl vinyl ether?
Citronellyl vinyl ether has a molecular weight of 182.30 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Citronellyl vinyl ether is sourced from PubChem (CID 22320909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).