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

C14H21BrO4 — CID 54138208

IUPAC(5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl) acetate
SMILESCC(=O)OCC=C(C)CC(C=C(C)CBr)OC(C)=O
InChIInChI=1S/C14H21BrO4/c1-10(5-6-18-12(3)16)7-14(19-13(4)17)8-11(2)9-15/h5,8,14H,6-7,9H2,1-4H3
InChIKeyNZFILGMGMURFIS-UHFFFAOYSA-N
MW333.22 g/mol
LogP3.16
Rot. Bonds7

About (5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl) acetate

(5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl) acetate (PubChem CID 54138208) has the molecular formula C14H21BrO4 and a molecular weight of 333.22 g/mol. Its IUPAC name is (5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl) acetate.

Molecular Properties

Compound Name(5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl) acetate
PubChem CID54138208
Molecular FormulaC14H21BrO4
Molecular Weight333.22 g/mol
Exact Mass332.06
IUPAC Name(5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl) acetate
SMILESCC(=O)OCC=C(C)CC(C=C(C)CBr)OC(C)=O
InChIInChI=1S/C14H21BrO4/c1-10(5-6-18-12(3)16)7-14(19-13(4)17)8-11(2)9-15/h5,8,14H,6-7,9H2,1-4H3
InChIKeyNZFILGMGMURFIS-UHFFFAOYSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl) acetate?
The IUPAC name of (5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl) acetate (CID 54138208) is (5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl) acetate.
What is the SMILES notation for (5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl) acetate?
The canonical SMILES for (5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl) acetate is CC(=O)OCC=C(C)CC(C=C(C)CBr)OC(C)=O.
What is the InChIKey of (5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl) acetate?
The InChIKey is NZFILGMGMURFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO4/c1-10(5-6-18-12(3)16)7-14(19-13(4)17)8-11(2)9-15/h5,8,14H,6-7,9H2,1-4H3.
What are the key properties of (5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl) acetate?
(5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl) acetate has a molecular weight of 333.22 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl) acetate is sourced from PubChem (CID 54138208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).