[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate

C14H23BrO2 — CID 176892958

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCCBr
InChIInChI=1S/C14H23BrO2/c1-12(2)6-4-7-13(3)9-11-17-14(16)8-5-10-15/h6,9H,4-5,7-8,10-11H2,1-3H3/b13-9+
InChIKeyBZYYRCGVFISDLX-UKTHLTGXSA-N
MW303.24 g/mol
LogP4.40
Rot. Bonds8

About [(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate

[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate (PubChem CID 176892958) has the molecular formula C14H23BrO2 and a molecular weight of 303.24 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
PubChem CID176892958
Molecular FormulaC14H23BrO2
Molecular Weight303.24 g/mol
Exact Mass302.09
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCCBr
InChIInChI=1S/C14H23BrO2/c1-12(2)6-4-7-13(3)9-11-17-14(16)8-5-10-15/h6,9H,4-5,7-8,10-11H2,1-3H3/b13-9+
InChIKeyBZYYRCGVFISDLX-UKTHLTGXSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate with MolForge

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

Launch Full Analysis

Related Compounds

bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
CID 91565199
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid
CID 87993792
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate
CID 59612659
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
sodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate
CID 160844928
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate (CID 176892958) is [(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate is CC(C)=CCC/C(C)=C/COC(=O)CCCBr.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate?
The InChIKey is BZYYRCGVFISDLX-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H23BrO2/c1-12(2)6-4-7-13(3)9-11-17-14(16)8-5-10-15/h6,9H,4-5,7-8,10-11H2,1-3H3/b13-9+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate has a molecular weight of 303.24 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate is sourced from PubChem (CID 176892958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).