ethyl 2-[2-(3,6-dioxabicyclo[3.2.1]octan-7-yl)-2-oxoethyl]hexanoate

C16H26O5 — CID 173129721

IUPACethyl 2-[2-(3,6-dioxabicyclo[3.2.1]octan-7-yl)-2-oxoethyl]hexanoate
SMILESCCCCC(CC(=O)C1OC2COCC1C2)C(=O)OCC
InChIInChI=1S/C16H26O5/c1-3-5-6-11(16(18)20-4-2)8-14(17)15-12-7-13(21-15)10-19-9-12/h11-13,15H,3-10H2,1-2H3
InChIKeyDDUWYNZUOSEERC-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.12
Rot. Bonds8

About ethyl 2-[2-(3,6-dioxabicyclo[3.2.1]octan-7-yl)-2-oxoethyl]hexanoate

ethyl 2-[2-(3,6-dioxabicyclo[3.2.1]octan-7-yl)-2-oxoethyl]hexanoate (PubChem CID 173129721) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl 2-[2-(3,6-dioxabicyclo[3.2.1]octan-7-yl)-2-oxoethyl]hexanoate.

Molecular Properties

Compound Nameethyl 2-[2-(3,6-dioxabicyclo[3.2.1]octan-7-yl)-2-oxoethyl]hexanoate
PubChem CID173129721
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Nameethyl 2-[2-(3,6-dioxabicyclo[3.2.1]octan-7-yl)-2-oxoethyl]hexanoate
SMILESCCCCC(CC(=O)C1OC2COCC1C2)C(=O)OCC
InChIInChI=1S/C16H26O5/c1-3-5-6-11(16(18)20-4-2)8-14(17)15-12-7-13(21-15)10-19-9-12/h11-13,15H,3-10H2,1-2H3
InChIKeyDDUWYNZUOSEERC-UHFFFAOYSA-N
XLogP2.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,6-dioxabicyclo[3.2.1]octan-7-yl)-2-oxoethyl]hexanoate?
The IUPAC name of ethyl 2-[2-(3,6-dioxabicyclo[3.2.1]octan-7-yl)-2-oxoethyl]hexanoate (CID 173129721) is ethyl 2-[2-(3,6-dioxabicyclo[3.2.1]octan-7-yl)-2-oxoethyl]hexanoate.
What is the SMILES notation for ethyl 2-[2-(3,6-dioxabicyclo[3.2.1]octan-7-yl)-2-oxoethyl]hexanoate?
The canonical SMILES for ethyl 2-[2-(3,6-dioxabicyclo[3.2.1]octan-7-yl)-2-oxoethyl]hexanoate is CCCCC(CC(=O)C1OC2COCC1C2)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-(3,6-dioxabicyclo[3.2.1]octan-7-yl)-2-oxoethyl]hexanoate?
The InChIKey is DDUWYNZUOSEERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-3-5-6-11(16(18)20-4-2)8-14(17)15-12-7-13(21-15)10-19-9-12/h11-13,15H,3-10H2,1-2H3.
What are the key properties of ethyl 2-[2-(3,6-dioxabicyclo[3.2.1]octan-7-yl)-2-oxoethyl]hexanoate?
ethyl 2-[2-(3,6-dioxabicyclo[3.2.1]octan-7-yl)-2-oxoethyl]hexanoate has a molecular weight of 298.38 g/mol, XLogP of 2.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,6-dioxabicyclo[3.2.1]octan-7-yl)-2-oxoethyl]hexanoate is sourced from PubChem (CID 173129721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).