ethenyl 3-methylhexanoate

C9H16O2 — CID 54041238

IUPACethenyl 3-methylhexanoate
SMILESC=COC(=O)CC(C)CCC
InChIInChI=1S/C9H16O2/c1-4-6-8(3)7-9(10)11-5-2/h5,8H,2,4,6-7H2,1,3H3
InChIKeyQAFLZOYYXWTJCU-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.50
Rot. Bonds5

About ethenyl 3-methylhexanoate

ethenyl 3-methylhexanoate (PubChem CID 54041238) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is ethenyl 3-methylhexanoate.

Molecular Properties

Compound Nameethenyl 3-methylhexanoate
PubChem CID54041238
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameethenyl 3-methylhexanoate
SMILESC=COC(=O)CC(C)CCC
InChIInChI=1S/C9H16O2/c1-4-6-8(3)7-9(10)11-5-2/h5,8H,2,4,6-7H2,1,3H3
InChIKeyQAFLZOYYXWTJCU-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethenyl 3-methylhexanoate 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 ethenyl 3-methylhexanoate?
The IUPAC name of ethenyl 3-methylhexanoate (CID 54041238) is ethenyl 3-methylhexanoate.
What is the SMILES notation for ethenyl 3-methylhexanoate?
The canonical SMILES for ethenyl 3-methylhexanoate is C=COC(=O)CC(C)CCC.
What is the InChIKey of ethenyl 3-methylhexanoate?
The InChIKey is QAFLZOYYXWTJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-6-8(3)7-9(10)11-5-2/h5,8H,2,4,6-7H2,1,3H3.
What are the key properties of ethenyl 3-methylhexanoate?
ethenyl 3-methylhexanoate has a molecular weight of 156.22 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 3-methylhexanoate is sourced from PubChem (CID 54041238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).