(4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl propanoate

C15H24O3 — CID 583617

IUPAC(4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl propanoate
SMILESCCC(=O)OCC12COC(C)C(C1)C(C)=CC2C
InChIInChI=1S/C15H24O3/c1-5-14(16)18-9-15-7-13(12(4)17-8-15)10(2)6-11(15)3/h6,11-13H,5,7-9H2,1-4H3
InChIKeyCFWHSBTYFLJKKI-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.95
Rot. Bonds3

About (4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl propanoate

(4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl propanoate (PubChem CID 583617) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl propanoate.

Molecular Properties

Compound Name(4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl propanoate
PubChem CID583617
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl propanoate
SMILESCCC(=O)OCC12COC(C)C(C1)C(C)=CC2C
InChIInChI=1S/C15H24O3/c1-5-14(16)18-9-15-7-13(12(4)17-8-15)10(2)6-11(15)3/h6,11-13H,5,7-9H2,1-4H3
InChIKeyCFWHSBTYFLJKKI-UHFFFAOYSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.95
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 (4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl propanoate?
The IUPAC name of (4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl propanoate (CID 583617) is (4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl propanoate.
What is the SMILES notation for (4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl propanoate?
The canonical SMILES for (4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl propanoate is CCC(=O)OCC12COC(C)C(C1)C(C)=CC2C.
What is the InChIKey of (4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl propanoate?
The InChIKey is CFWHSBTYFLJKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-5-14(16)18-9-15-7-13(12(4)17-8-15)10(2)6-11(15)3/h6,11-13H,5,7-9H2,1-4H3.
What are the key properties of (4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl propanoate?
(4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl propanoate has a molecular weight of 252.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl propanoate is sourced from PubChem (CID 583617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).