2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-7-yl propanoate

C10H10O4 — CID 54490823

IUPAC2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-7-yl propanoate
SMILESCCC(=O)Oc1cc2cc(c1)OCO2
InChIInChI=1S/C10H10O4/c1-2-10(11)14-9-4-7-3-8(5-9)13-6-12-7/h3-5H,2,6H2,1H3
InChIKeyXVOXTSMCXUVYTM-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.73
Rot. Bonds2

About 2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-7-yl propanoate

2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-7-yl propanoate (PubChem CID 54490823) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-7-yl propanoate.

Molecular Properties

Compound Name2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-7-yl propanoate
PubChem CID54490823
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-7-yl propanoate
SMILESCCC(=O)Oc1cc2cc(c1)OCO2
InChIInChI=1S/C10H10O4/c1-2-10(11)14-9-4-7-3-8(5-9)13-6-12-7/h3-5H,2,6H2,1H3
InChIKeyXVOXTSMCXUVYTM-UHFFFAOYSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-7-yl propanoate?
The IUPAC name of 2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-7-yl propanoate (CID 54490823) is 2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-7-yl propanoate.
What is the SMILES notation for 2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-7-yl propanoate?
The canonical SMILES for 2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-7-yl propanoate is CCC(=O)Oc1cc2cc(c1)OCO2.
What is the InChIKey of 2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-7-yl propanoate?
The InChIKey is XVOXTSMCXUVYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-2-10(11)14-9-4-7-3-8(5-9)13-6-12-7/h3-5H,2,6H2,1H3.
What are the key properties of 2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-7-yl propanoate?
2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-7-yl propanoate has a molecular weight of 194.19 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-7-yl propanoate is sourced from PubChem (CID 54490823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).