ethenyl 3-ethylhexanoate

C10H18O2 — CID 90403686

IUPACethenyl 3-ethylhexanoate
SMILESC=COC(=O)CC(CC)CCC
InChIInChI=1S/C10H18O2/c1-4-7-9(5-2)8-10(11)12-6-3/h6,9H,3-5,7-8H2,1-2H3
InChIKeyKBEPPWHTBXVSSC-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.89
Rot. Bonds6

About ethenyl 3-ethylhexanoate

ethenyl 3-ethylhexanoate (PubChem CID 90403686) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is ethenyl 3-ethylhexanoate.

Molecular Properties

Compound Nameethenyl 3-ethylhexanoate
PubChem CID90403686
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameethenyl 3-ethylhexanoate
SMILESC=COC(=O)CC(CC)CCC
InChIInChI=1S/C10H18O2/c1-4-7-9(5-2)8-10(11)12-6-3/h6,9H,3-5,7-8H2,1-2H3
InChIKeyKBEPPWHTBXVSSC-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethenyl 3-ethylhexanoate?
The IUPAC name of ethenyl 3-ethylhexanoate (CID 90403686) is ethenyl 3-ethylhexanoate.
What is the SMILES notation for ethenyl 3-ethylhexanoate?
The canonical SMILES for ethenyl 3-ethylhexanoate is C=COC(=O)CC(CC)CCC.
What is the InChIKey of ethenyl 3-ethylhexanoate?
The InChIKey is KBEPPWHTBXVSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-7-9(5-2)8-10(11)12-6-3/h6,9H,3-5,7-8H2,1-2H3.
What are the key properties of ethenyl 3-ethylhexanoate?
ethenyl 3-ethylhexanoate has a molecular weight of 170.25 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 3-ethylhexanoate is sourced from PubChem (CID 90403686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).