ethyl 2-hex-5-enoxy-2-methylpropanoate

C12H22O3 — CID 138693162

IUPACethyl 2-hex-5-enoxy-2-methylpropanoate
SMILESC=CCCCCOC(C)(C)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-5-7-8-9-10-15-12(3,4)11(13)14-6-2/h5H,1,6-10H2,2-4H3
InChIKeyVKRTZPYFQQLLNL-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.70
Rot. Bonds8

About ethyl 2-hex-5-enoxy-2-methylpropanoate

ethyl 2-hex-5-enoxy-2-methylpropanoate (PubChem CID 138693162) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 2-hex-5-enoxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-hex-5-enoxy-2-methylpropanoate
PubChem CID138693162
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 2-hex-5-enoxy-2-methylpropanoate
SMILESC=CCCCCOC(C)(C)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-5-7-8-9-10-15-12(3,4)11(13)14-6-2/h5H,1,6-10H2,2-4H3
InChIKeyVKRTZPYFQQLLNL-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hex-5-enoxy-2-methylpropanoate?
The IUPAC name of ethyl 2-hex-5-enoxy-2-methylpropanoate (CID 138693162) is ethyl 2-hex-5-enoxy-2-methylpropanoate.
What is the SMILES notation for ethyl 2-hex-5-enoxy-2-methylpropanoate?
The canonical SMILES for ethyl 2-hex-5-enoxy-2-methylpropanoate is C=CCCCCOC(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 2-hex-5-enoxy-2-methylpropanoate?
The InChIKey is VKRTZPYFQQLLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-7-8-9-10-15-12(3,4)11(13)14-6-2/h5H,1,6-10H2,2-4H3.
What are the key properties of ethyl 2-hex-5-enoxy-2-methylpropanoate?
ethyl 2-hex-5-enoxy-2-methylpropanoate has a molecular weight of 214.30 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hex-5-enoxy-2-methylpropanoate is sourced from PubChem (CID 138693162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).