2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2,2-dimethylpropanoate

C14H14O6 — CID 130468456

IUPAC2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCOc1c2c3oc1cc3C(=O)O2
InChIInChI=1S/C14H14O6/c1-14(2,3)13(16)18-5-4-17-10-8-6-7-9(19-8)11(10)20-12(7)15/h6H,4-5H2,1-3H3
InChIKeySCUMFZKOBQQHIT-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.37
Rot. Bonds4

About 2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2,2-dimethylpropanoate

2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2,2-dimethylpropanoate (PubChem CID 130468456) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2,2-dimethylpropanoate
PubChem CID130468456
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCOc1c2c3oc1cc3C(=O)O2
InChIInChI=1S/C14H14O6/c1-14(2,3)13(16)18-5-4-17-10-8-6-7-9(19-8)11(10)20-12(7)15/h6H,4-5H2,1-3H3
InChIKeySCUMFZKOBQQHIT-UHFFFAOYSA-N
XLogP2.37
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2,2-dimethylpropanoate (CID 130468456) is 2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCOc1c2c3oc1cc3C(=O)O2.
What is the InChIKey of 2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2,2-dimethylpropanoate?
The InChIKey is SCUMFZKOBQQHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-14(2,3)13(16)18-5-4-17-10-8-6-7-9(19-8)11(10)20-12(7)15/h6H,4-5H2,1-3H3.
What are the key properties of 2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2,2-dimethylpropanoate?
2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2,2-dimethylpropanoate has a molecular weight of 278.26 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 130468456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).