ethyl 2-acetyl-6-(oxan-2-yloxy)hexanoate

C15H26O5 — CID 142598824

IUPACethyl 2-acetyl-6-(oxan-2-yloxy)hexanoate
SMILESCCOC(=O)C(CCCCOC1CCCCO1)C(C)=O
InChIInChI=1S/C15H26O5/c1-3-18-15(17)13(12(2)16)8-4-6-10-19-14-9-5-7-11-20-14/h13-14H,3-11H2,1-2H3
InChIKeyDJQLZTSDWQKYBF-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.47
Rot. Bonds9

About ethyl 2-acetyl-6-(oxan-2-yloxy)hexanoate

ethyl 2-acetyl-6-(oxan-2-yloxy)hexanoate (PubChem CID 142598824) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is ethyl 2-acetyl-6-(oxan-2-yloxy)hexanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-6-(oxan-2-yloxy)hexanoate
PubChem CID142598824
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Nameethyl 2-acetyl-6-(oxan-2-yloxy)hexanoate
SMILESCCOC(=O)C(CCCCOC1CCCCO1)C(C)=O
InChIInChI=1S/C15H26O5/c1-3-18-15(17)13(12(2)16)8-4-6-10-19-14-9-5-7-11-20-14/h13-14H,3-11H2,1-2H3
InChIKeyDJQLZTSDWQKYBF-UHFFFAOYSA-N
XLogP2.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-6-(oxan-2-yloxy)hexanoate?
The IUPAC name of ethyl 2-acetyl-6-(oxan-2-yloxy)hexanoate (CID 142598824) is ethyl 2-acetyl-6-(oxan-2-yloxy)hexanoate.
What is the SMILES notation for ethyl 2-acetyl-6-(oxan-2-yloxy)hexanoate?
The canonical SMILES for ethyl 2-acetyl-6-(oxan-2-yloxy)hexanoate is CCOC(=O)C(CCCCOC1CCCCO1)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-6-(oxan-2-yloxy)hexanoate?
The InChIKey is DJQLZTSDWQKYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-3-18-15(17)13(12(2)16)8-4-6-10-19-14-9-5-7-11-20-14/h13-14H,3-11H2,1-2H3.
What are the key properties of ethyl 2-acetyl-6-(oxan-2-yloxy)hexanoate?
ethyl 2-acetyl-6-(oxan-2-yloxy)hexanoate has a molecular weight of 286.37 g/mol, XLogP of 2.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-6-(oxan-2-yloxy)hexanoate is sourced from PubChem (CID 142598824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).