ethyl 3-ethenylhexanoate

C10H18O2 — CID 10080811

IUPACethyl 3-ethenylhexanoate
SMILESC=CC(CCC)CC(=O)OCC
InChIInChI=1S/C10H18O2/c1-4-7-9(5-2)8-10(11)12-6-3/h5,9H,2,4,6-8H2,1,3H3
InChIKeyHYDFBXGOGJNXSA-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds6

About ethyl 3-ethenylhexanoate

ethyl 3-ethenylhexanoate (PubChem CID 10080811) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is ethyl 3-ethenylhexanoate.

Molecular Properties

Compound Nameethyl 3-ethenylhexanoate
PubChem CID10080811
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameethyl 3-ethenylhexanoate
SMILESC=CC(CCC)CC(=O)OCC
InChIInChI=1S/C10H18O2/c1-4-7-9(5-2)8-10(11)12-6-3/h5,9H,2,4,6-8H2,1,3H3
InChIKeyHYDFBXGOGJNXSA-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
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 ethyl 3-ethenylhexanoate?
The IUPAC name of ethyl 3-ethenylhexanoate (CID 10080811) is ethyl 3-ethenylhexanoate.
What is the SMILES notation for ethyl 3-ethenylhexanoate?
The canonical SMILES for ethyl 3-ethenylhexanoate is C=CC(CCC)CC(=O)OCC.
What is the InChIKey of ethyl 3-ethenylhexanoate?
The InChIKey is HYDFBXGOGJNXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-7-9(5-2)8-10(11)12-6-3/h5,9H,2,4,6-8H2,1,3H3.
What are the key properties of ethyl 3-ethenylhexanoate?
ethyl 3-ethenylhexanoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethenylhexanoate is sourced from PubChem (CID 10080811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).