methyl 5-ethenylnonanoate

C12H22O2 — CID 12813431

IUPACmethyl 5-ethenylnonanoate
SMILESC=CC(CCCC)CCCC(=O)OC
InChIInChI=1S/C12H22O2/c1-4-6-8-11(5-2)9-7-10-12(13)14-3/h5,11H,2,4,6-10H2,1,3H3
InChIKeyILVPECYGMSJTCD-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds8

About methyl 5-ethenylnonanoate

methyl 5-ethenylnonanoate (PubChem CID 12813431) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is methyl 5-ethenylnonanoate.

Molecular Properties

Compound Namemethyl 5-ethenylnonanoate
PubChem CID12813431
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namemethyl 5-ethenylnonanoate
SMILESC=CC(CCCC)CCCC(=O)OC
InChIInChI=1S/C12H22O2/c1-4-6-8-11(5-2)9-7-10-12(13)14-3/h5,11H,2,4,6-10H2,1,3H3
InChIKeyILVPECYGMSJTCD-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 5-ethenylnonanoate 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 methyl 5-ethenylnonanoate?
The IUPAC name of methyl 5-ethenylnonanoate (CID 12813431) is methyl 5-ethenylnonanoate.
What is the SMILES notation for methyl 5-ethenylnonanoate?
The canonical SMILES for methyl 5-ethenylnonanoate is C=CC(CCCC)CCCC(=O)OC.
What is the InChIKey of methyl 5-ethenylnonanoate?
The InChIKey is ILVPECYGMSJTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-8-11(5-2)9-7-10-12(13)14-3/h5,11H,2,4,6-10H2,1,3H3.
What are the key properties of methyl 5-ethenylnonanoate?
methyl 5-ethenylnonanoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethenylnonanoate is sourced from PubChem (CID 12813431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).