ethyl 7-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-4-methyl-3-oxoheptanoate

C16H26O5 — CID 23310802

IUPACethyl 7-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-4-methyl-3-oxoheptanoate
SMILESCCOC(=O)CC(=O)C(C)CCCC1OCC2CCC1O2
InChIInChI=1S/C16H26O5/c1-3-19-16(18)9-13(17)11(2)5-4-6-14-15-8-7-12(21-15)10-20-14/h11-12,14-15H,3-10H2,1-2H3
InChIKeyTXSUGTZYFWORLL-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.26
Rot. Bonds8

About ethyl 7-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-4-methyl-3-oxoheptanoate

ethyl 7-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-4-methyl-3-oxoheptanoate (PubChem CID 23310802) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl 7-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-4-methyl-3-oxoheptanoate.

Molecular Properties

Compound Nameethyl 7-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-4-methyl-3-oxoheptanoate
PubChem CID23310802
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Nameethyl 7-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-4-methyl-3-oxoheptanoate
SMILESCCOC(=O)CC(=O)C(C)CCCC1OCC2CCC1O2
InChIInChI=1S/C16H26O5/c1-3-19-16(18)9-13(17)11(2)5-4-6-14-15-8-7-12(21-15)10-20-14/h11-12,14-15H,3-10H2,1-2H3
InChIKeyTXSUGTZYFWORLL-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-4-methyl-3-oxoheptanoate?
The IUPAC name of ethyl 7-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-4-methyl-3-oxoheptanoate (CID 23310802) is ethyl 7-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-4-methyl-3-oxoheptanoate.
What is the SMILES notation for ethyl 7-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-4-methyl-3-oxoheptanoate?
The canonical SMILES for ethyl 7-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-4-methyl-3-oxoheptanoate is CCOC(=O)CC(=O)C(C)CCCC1OCC2CCC1O2.
What is the InChIKey of ethyl 7-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-4-methyl-3-oxoheptanoate?
The InChIKey is TXSUGTZYFWORLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-3-19-16(18)9-13(17)11(2)5-4-6-14-15-8-7-12(21-15)10-20-14/h11-12,14-15H,3-10H2,1-2H3.
What are the key properties of ethyl 7-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-4-methyl-3-oxoheptanoate?
ethyl 7-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-4-methyl-3-oxoheptanoate has a molecular weight of 298.38 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-4-methyl-3-oxoheptanoate is sourced from PubChem (CID 23310802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).