9,12-dioxadispiro[4.2.48.25]tetradec-13-en-4-one

C12H16O3 — CID 10058883

IUPAC9,12-dioxadispiro[4.2.48.25]tetradec-13-en-4-one
SMILESO=C1CCCC12C=CC1(CC2)OCCO1
InChIInChI=1S/C12H16O3/c13-10-2-1-3-11(10)4-6-12(7-5-11)14-8-9-15-12/h4,6H,1-3,5,7-9H2
InChIKeyLWUQSDPMHCMOMM-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.82
Rot. Bonds

About 9,12-dioxadispiro[4.2.48.25]tetradec-13-en-4-one

9,12-dioxadispiro[4.2.48.25]tetradec-13-en-4-one (PubChem CID 10058883) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 9,12-dioxadispiro[4.2.48.25]tetradec-13-en-4-one.

Molecular Properties

Compound Name9,12-dioxadispiro[4.2.48.25]tetradec-13-en-4-one
PubChem CID10058883
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name9,12-dioxadispiro[4.2.48.25]tetradec-13-en-4-one
SMILESO=C1CCCC12C=CC1(CC2)OCCO1
InChIInChI=1S/C12H16O3/c13-10-2-1-3-11(10)4-6-12(7-5-11)14-8-9-15-12/h4,6H,1-3,5,7-9H2
InChIKeyLWUQSDPMHCMOMM-UHFFFAOYSA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,12-dioxadispiro[4.2.48.25]tetradec-13-en-4-one?
The IUPAC name of 9,12-dioxadispiro[4.2.48.25]tetradec-13-en-4-one (CID 10058883) is 9,12-dioxadispiro[4.2.48.25]tetradec-13-en-4-one.
What is the SMILES notation for 9,12-dioxadispiro[4.2.48.25]tetradec-13-en-4-one?
The canonical SMILES for 9,12-dioxadispiro[4.2.48.25]tetradec-13-en-4-one is O=C1CCCC12C=CC1(CC2)OCCO1.
What is the InChIKey of 9,12-dioxadispiro[4.2.48.25]tetradec-13-en-4-one?
The InChIKey is LWUQSDPMHCMOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-10-2-1-3-11(10)4-6-12(7-5-11)14-8-9-15-12/h4,6H,1-3,5,7-9H2.
What are the key properties of 9,12-dioxadispiro[4.2.48.25]tetradec-13-en-4-one?
9,12-dioxadispiro[4.2.48.25]tetradec-13-en-4-one has a molecular weight of 208.26 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12-dioxadispiro[4.2.48.25]tetradec-13-en-4-one is sourced from PubChem (CID 10058883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).