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

C14H22O3 — CID 2828532

IUPAC(6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate
SMILESCC(=O)OCC12COCC(C(C)=CC1C)C2C
InChIInChI=1S/C14H22O3/c1-9-5-10(2)14(8-17-12(4)15)7-16-6-13(9)11(14)3/h5,10-11,13H,6-8H2,1-4H3
InChIKeyPUIXWPWZUOZSNM-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.41
Rot. Bonds2

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

(6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate (PubChem CID 2828532) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate.

Molecular Properties

Compound Name(6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate
PubChem CID2828532
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate
SMILESCC(=O)OCC12COCC(C(C)=CC1C)C2C
InChIInChI=1S/C14H22O3/c1-9-5-10(2)14(8-17-12(4)15)7-16-6-13(9)11(14)3/h5,10-11,13H,6-8H2,1-4H3
InChIKeyPUIXWPWZUOZSNM-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate?
The IUPAC name of (6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate (CID 2828532) is (6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate.
What is the SMILES notation for (6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate?
The canonical SMILES for (6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate is CC(=O)OCC12COCC(C(C)=CC1C)C2C.
What is the InChIKey of (6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate?
The InChIKey is PUIXWPWZUOZSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-9-5-10(2)14(8-17-12(4)15)7-16-6-13(9)11(14)3/h5,10-11,13H,6-8H2,1-4H3.
What are the key properties of (6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate?
(6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate has a molecular weight of 238.33 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate is sourced from PubChem (CID 2828532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).