(8-acetyloxy-3,7-dimethylocta-2,6-dienyl) acetate

C14H22O4 — CID 539531

IUPAC(8-acetyloxy-3,7-dimethylocta-2,6-dienyl) acetate
SMILESCC(=O)OCC=C(C)CCC=C(C)COC(C)=O
InChIInChI=1S/C14H22O4/c1-11(8-9-17-13(3)15)6-5-7-12(2)10-18-14(4)16/h7-8H,5-6,9-10H2,1-4H3
InChIKeyPJAHPEXZNWUNLF-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.79
Rot. Bonds7

About (8-acetyloxy-3,7-dimethylocta-2,6-dienyl) acetate

(8-acetyloxy-3,7-dimethylocta-2,6-dienyl) acetate (PubChem CID 539531) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (8-acetyloxy-3,7-dimethylocta-2,6-dienyl) acetate.

Molecular Properties

Compound Name(8-acetyloxy-3,7-dimethylocta-2,6-dienyl) acetate
PubChem CID539531
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(8-acetyloxy-3,7-dimethylocta-2,6-dienyl) acetate
SMILESCC(=O)OCC=C(C)CCC=C(C)COC(C)=O
InChIInChI=1S/C14H22O4/c1-11(8-9-17-13(3)15)6-5-7-12(2)10-18-14(4)16/h7-8H,5-6,9-10H2,1-4H3
InChIKeyPJAHPEXZNWUNLF-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (8-acetyloxy-3,7-dimethylocta-2,6-dienyl) acetate?
The IUPAC name of (8-acetyloxy-3,7-dimethylocta-2,6-dienyl) acetate (CID 539531) is (8-acetyloxy-3,7-dimethylocta-2,6-dienyl) acetate.
What is the SMILES notation for (8-acetyloxy-3,7-dimethylocta-2,6-dienyl) acetate?
The canonical SMILES for (8-acetyloxy-3,7-dimethylocta-2,6-dienyl) acetate is CC(=O)OCC=C(C)CCC=C(C)COC(C)=O.
What is the InChIKey of (8-acetyloxy-3,7-dimethylocta-2,6-dienyl) acetate?
The InChIKey is PJAHPEXZNWUNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-11(8-9-17-13(3)15)6-5-7-12(2)10-18-14(4)16/h7-8H,5-6,9-10H2,1-4H3.
What are the key properties of (8-acetyloxy-3,7-dimethylocta-2,6-dienyl) acetate?
(8-acetyloxy-3,7-dimethylocta-2,6-dienyl) acetate has a molecular weight of 254.33 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyloxy-3,7-dimethylocta-2,6-dienyl) acetate is sourced from PubChem (CID 539531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).