(8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one

C15H22O3 — CID 5381212

IUPAC(8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one
SMILESC/C1=C\CCCC2(C)OC2C2OC(=O)C(C)C2C1
InChIInChI=1S/C15H22O3/c1-9-6-4-5-7-15(3)13(18-15)12-11(8-9)10(2)14(16)17-12/h6,10-13H,4-5,7-8H2,1-3H3/b9-6+
InChIKeyCIGIQOGMEIBBRJ-RMKNXTFCSA-N
MW250.34 g/mol
LogP2.84
Rot. Bonds

About (8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one

(8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one (PubChem CID 5381212) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one.

Molecular Properties

Compound Name(8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one
PubChem CID5381212
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one
SMILESC/C1=C\CCCC2(C)OC2C2OC(=O)C(C)C2C1
InChIInChI=1S/C15H22O3/c1-9-6-4-5-7-15(3)13(18-15)12-11(8-9)10(2)14(16)17-12/h6,10-13H,4-5,7-8H2,1-3H3/b9-6+
InChIKeyCIGIQOGMEIBBRJ-RMKNXTFCSA-N
XLogP2.84
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one?
The IUPAC name of (8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one (CID 5381212) is (8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one.
What is the SMILES notation for (8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one?
The canonical SMILES for (8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one is C/C1=C\CCCC2(C)OC2C2OC(=O)C(C)C2C1.
What is the InChIKey of (8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one?
The InChIKey is CIGIQOGMEIBBRJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-6-4-5-7-15(3)13(18-15)12-11(8-9)10(2)14(16)17-12/h6,10-13H,4-5,7-8H2,1-3H3/b9-6+.
What are the key properties of (8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one?
(8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one has a molecular weight of 250.34 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one is sourced from PubChem (CID 5381212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).