4,4,7-trimethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one

C15H20O3 — CID 73159315

IUPAC4,4,7-trimethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one
SMILESCC1(C)OC2C3C=CC(C)(C2O1)C1C(=O)CCC31
InChIInChI=1S/C15H20O3/c1-14(2)17-12-9-6-7-15(3,13(12)18-14)11-8(9)4-5-10(11)16/h6-9,11-13H,4-5H2,1-3H3
InChIKeyIJOQADRYDIVESW-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.31
Rot. Bonds

About 4,4,7-trimethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one

4,4,7-trimethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one (PubChem CID 73159315) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 4,4,7-trimethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one.

Molecular Properties

Compound Name4,4,7-trimethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one
PubChem CID73159315
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name4,4,7-trimethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one
SMILESCC1(C)OC2C3C=CC(C)(C2O1)C1C(=O)CCC31
InChIInChI=1S/C15H20O3/c1-14(2)17-12-9-6-7-15(3,13(12)18-14)11-8(9)4-5-10(11)16/h6-9,11-13H,4-5H2,1-3H3
InChIKeyIJOQADRYDIVESW-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.31
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 4,4,7-trimethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one?
The IUPAC name of 4,4,7-trimethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one (CID 73159315) is 4,4,7-trimethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one.
What is the SMILES notation for 4,4,7-trimethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one?
The canonical SMILES for 4,4,7-trimethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one is CC1(C)OC2C3C=CC(C)(C2O1)C1C(=O)CCC31.
What is the InChIKey of 4,4,7-trimethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one?
The InChIKey is IJOQADRYDIVESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2)17-12-9-6-7-15(3,13(12)18-14)11-8(9)4-5-10(11)16/h6-9,11-13H,4-5H2,1-3H3.
What are the key properties of 4,4,7-trimethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one?
4,4,7-trimethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one has a molecular weight of 248.32 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7-trimethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one is sourced from PubChem (CID 73159315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).