prop-2-enyl 2-ethoxy-5-methylhexanoate

C12H22O3 — CID 174452495

IUPACprop-2-enyl 2-ethoxy-5-methylhexanoate
SMILESC=CCOC(=O)C(CCC(C)C)OCC
InChIInChI=1S/C12H22O3/c1-5-9-15-12(13)11(14-6-2)8-7-10(3)4/h5,10-11H,1,6-9H2,2-4H3
InChIKeyQCHAKKHIOZMNCC-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.56
Rot. Bonds8

About prop-2-enyl 2-ethoxy-5-methylhexanoate

prop-2-enyl 2-ethoxy-5-methylhexanoate (PubChem CID 174452495) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is prop-2-enyl 2-ethoxy-5-methylhexanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-ethoxy-5-methylhexanoate
PubChem CID174452495
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameprop-2-enyl 2-ethoxy-5-methylhexanoate
SMILESC=CCOC(=O)C(CCC(C)C)OCC
InChIInChI=1S/C12H22O3/c1-5-9-15-12(13)11(14-6-2)8-7-10(3)4/h5,10-11H,1,6-9H2,2-4H3
InChIKeyQCHAKKHIOZMNCC-UHFFFAOYSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 prop-2-enyl 2-ethoxy-5-methylhexanoate?
The IUPAC name of prop-2-enyl 2-ethoxy-5-methylhexanoate (CID 174452495) is prop-2-enyl 2-ethoxy-5-methylhexanoate.
What is the SMILES notation for prop-2-enyl 2-ethoxy-5-methylhexanoate?
The canonical SMILES for prop-2-enyl 2-ethoxy-5-methylhexanoate is C=CCOC(=O)C(CCC(C)C)OCC.
What is the InChIKey of prop-2-enyl 2-ethoxy-5-methylhexanoate?
The InChIKey is QCHAKKHIOZMNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-9-15-12(13)11(14-6-2)8-7-10(3)4/h5,10-11H,1,6-9H2,2-4H3.
What are the key properties of prop-2-enyl 2-ethoxy-5-methylhexanoate?
prop-2-enyl 2-ethoxy-5-methylhexanoate has a molecular weight of 214.30 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-ethoxy-5-methylhexanoate is sourced from PubChem (CID 174452495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).