[(2E,5R,6E)-5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl] acetate

C14H21BrO4 — CID 163825627

IUPAC[(2E,5R,6E)-5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)C[C@H](/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/b10-5+,11-8+/t14-/m1/s1
InChIKeyNZFILGMGMURFIS-HHIZIUAXSA-N
MW333.22 g/mol
LogP3.16
Rot. Bonds7

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

[(2E,5R,6E)-5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl] acetate (PubChem CID 163825627) has the molecular formula C14H21BrO4 and a molecular weight of 333.22 g/mol. Its IUPAC name is [(2E,5R,6E)-5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E,5R,6E)-5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl] acetate
PubChem CID163825627
Molecular FormulaC14H21BrO4
Molecular Weight333.22 g/mol
Exact Mass332.06
IUPAC Name[(2E,5R,6E)-5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)C[C@H](/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/b10-5+,11-8+/t14-/m1/s1
InChIKeyNZFILGMGMURFIS-HHIZIUAXSA-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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Related Compounds

[(2E,6E,9R,10E)-9-acetyloxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] acetate
CID 44584714
[(2E,6E,8S,10E)-8,12-diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate
CID 163099579
8-Bromogeranylacetate
CID 11044000
Geraniol bromoacetate
CID 11054909
3,7-Dimethylocta-2,6-dienyl 2-bromoacetate
CID 53710171
Farnesyl bromoacetate
CID 73733616
[(5E)-4-acetyloxy-6,10-dimethyl-2-methylideneundeca-5,9-dienyl] acetate
CID 5387047
4-Bromobutanoic acid, oct-3-en-2-yl ester
CID 5353128
Ipsdienyl acetate
CID 91750791
[(1S,2R)-2-acetyloxy-3-(2-bromoethyl)cyclohex-3-en-1-yl] acetate
CID 44549439
Acetic acid, 10-bromo-3,7-dimethyl-deca-2,6-dienyl ester
CID 5368967
[(2E)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 21630841

Frequently Asked Questions

What is the IUPAC name of [(2E,5R,6E)-5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl] acetate?
The IUPAC name of [(2E,5R,6E)-5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl] acetate (CID 163825627) is [(2E,5R,6E)-5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl] acetate.
What is the SMILES notation for [(2E,5R,6E)-5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl] acetate?
The canonical SMILES for [(2E,5R,6E)-5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl] acetate is CC(=O)OC/C=C(\C)C[C@H](/C=C(\C)CBr)OC(C)=O.
What is the InChIKey of [(2E,5R,6E)-5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl] acetate?
The InChIKey is NZFILGMGMURFIS-HHIZIUAXSA-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/b10-5+,11-8+/t14-/m1/s1.
What are the key properties of [(2E,5R,6E)-5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl] acetate?
[(2E,5R,6E)-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 [(2E,5R,6E)-5-acetyloxy-8-bromo-3,7-dimethylocta-2,6-dienyl] acetate is sourced from PubChem (CID 163825627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).