(4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate

C15H24O3 — CID 539523

IUPAC(4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate
SMILESCC(=O)OCC12COC(C)C(C(C)=CC1C)C2C
InChIInChI=1S/C15H24O3/c1-9-6-10(2)15(8-18-13(5)16)7-17-12(4)14(9)11(15)3/h6,10-12,14H,7-8H2,1-5H3
InChIKeyWECLYRGZNUYEJJ-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.80
Rot. Bonds2

About (4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate

(4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate (PubChem CID 539523) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate.

Molecular Properties

Compound Name(4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate
PubChem CID539523
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate
SMILESCC(=O)OCC12COC(C)C(C(C)=CC1C)C2C
InChIInChI=1S/C15H24O3/c1-9-6-10(2)15(8-18-13(5)16)7-17-12(4)14(9)11(15)3/h6,10-12,14H,7-8H2,1-5H3
InChIKeyWECLYRGZNUYEJJ-UHFFFAOYSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.80
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 (4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate?
The IUPAC name of (4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate (CID 539523) is (4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate.
What is the SMILES notation for (4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate?
The canonical SMILES for (4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate is CC(=O)OCC12COC(C)C(C(C)=CC1C)C2C.
What is the InChIKey of (4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate?
The InChIKey is WECLYRGZNUYEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-6-10(2)15(8-18-13(5)16)7-17-12(4)14(9)11(15)3/h6,10-12,14H,7-8H2,1-5H3.
What are the key properties of (4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate?
(4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate has a molecular weight of 252.35 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate is sourced from PubChem (CID 539523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).