methyl 3-ethenylhexanoate

C9H16O2 — CID 86203534

IUPACmethyl 3-ethenylhexanoate
SMILESC=CC(CCC)CC(=O)OC
InChIInChI=1S/C9H16O2/c1-4-6-8(5-2)7-9(10)11-3/h5,8H,2,4,6-7H2,1,3H3
InChIKeyKVFPFIVPBFSFFA-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds5

About methyl 3-ethenylhexanoate

methyl 3-ethenylhexanoate (PubChem CID 86203534) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is methyl 3-ethenylhexanoate.

Molecular Properties

Compound Namemethyl 3-ethenylhexanoate
PubChem CID86203534
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namemethyl 3-ethenylhexanoate
SMILESC=CC(CCC)CC(=O)OC
InChIInChI=1S/C9H16O2/c1-4-6-8(5-2)7-9(10)11-3/h5,8H,2,4,6-7H2,1,3H3
InChIKeyKVFPFIVPBFSFFA-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethenylhexanoate?
The IUPAC name of methyl 3-ethenylhexanoate (CID 86203534) is methyl 3-ethenylhexanoate.
What is the SMILES notation for methyl 3-ethenylhexanoate?
The canonical SMILES for methyl 3-ethenylhexanoate is C=CC(CCC)CC(=O)OC.
What is the InChIKey of methyl 3-ethenylhexanoate?
The InChIKey is KVFPFIVPBFSFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-6-8(5-2)7-9(10)11-3/h5,8H,2,4,6-7H2,1,3H3.
What are the key properties of methyl 3-ethenylhexanoate?
methyl 3-ethenylhexanoate has a molecular weight of 156.22 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethenylhexanoate is sourced from PubChem (CID 86203534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).