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

C19H32O3 — CID 539511

IUPAC(6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate
SMILESCCCCCC1OCC2(COC(C)=O)C(C)C=C(C)C1C2C
InChIInChI=1S/C19H32O3/c1-6-7-8-9-17-18-13(2)10-14(3)19(12-22-17,15(18)4)11-21-16(5)20/h10,14-15,17-18H,6-9,11-12H2,1-5H3
InChIKeyPXYJMKXLGSFPLG-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.36
Rot. Bonds6

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

(6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate (PubChem CID 539511) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate.

Molecular Properties

Compound Name(6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate
PubChem CID539511
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate
SMILESCCCCCC1OCC2(COC(C)=O)C(C)C=C(C)C1C2C
InChIInChI=1S/C19H32O3/c1-6-7-8-9-17-18-13(2)10-14(3)19(12-22-17,15(18)4)11-21-16(5)20/h10,14-15,17-18H,6-9,11-12H2,1-5H3
InChIKeyPXYJMKXLGSFPLG-UHFFFAOYSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate?
The IUPAC name of (6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate (CID 539511) is (6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate.
What is the SMILES notation for (6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate?
The canonical SMILES for (6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate is CCCCCC1OCC2(COC(C)=O)C(C)C=C(C)C1C2C.
What is the InChIKey of (6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate?
The InChIKey is PXYJMKXLGSFPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-6-7-8-9-17-18-13(2)10-14(3)19(12-22-17,15(18)4)11-21-16(5)20/h10,14-15,17-18H,6-9,11-12H2,1-5H3.
What are the key properties of (6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate?
(6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate has a molecular weight of 308.46 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate is sourced from PubChem (CID 539511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).