[(E)-non-2-enyl] 4-bromobutanoate

C13H23BrO2 — CID 156692547

IUPAC[(E)-non-2-enyl] 4-bromobutanoate
SMILESCCCCCC/C=C/COC(=O)CCCBr
InChIInChI=1S/C13H23BrO2/c1-2-3-4-5-6-7-8-12-16-13(15)10-9-11-14/h7-8H,2-6,9-12H2,1H3/b8-7+
InChIKeyDMFWJIJXRJYYQB-BQYQJAHWSA-N
MW291.23 g/mol
LogP4.23
Rot. Bonds10

About [(E)-non-2-enyl] 4-bromobutanoate

[(E)-non-2-enyl] 4-bromobutanoate (PubChem CID 156692547) has the molecular formula C13H23BrO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is [(E)-non-2-enyl] 4-bromobutanoate.

Molecular Properties

Compound Name[(E)-non-2-enyl] 4-bromobutanoate
PubChem CID156692547
Molecular FormulaC13H23BrO2
Molecular Weight291.23 g/mol
Exact Mass290.09
IUPAC Name[(E)-non-2-enyl] 4-bromobutanoate
SMILESCCCCCC/C=C/COC(=O)CCCBr
InChIInChI=1S/C13H23BrO2/c1-2-3-4-5-6-7-8-12-16-13(15)10-9-11-14/h7-8H,2-6,9-12H2,1H3/b8-7+
InChIKeyDMFWJIJXRJYYQB-BQYQJAHWSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(Z)-non-2-enyl] decanoate
CID 88564768
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
[(E)-dec-2-enyl] butanoate
CID 91749795
bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate
CID 123979530
[(Z)-non-2-enyl] octanoate;octanoic acid
CID 175155639
7-[(Z)-non-2-enoxy]-7-oxoheptanoic acid
CID 155235780
[(E)-hex-2-enyl] hexacosanoate
CID 102118773
bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate
CID 146415867
1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate
CID 91715869
4-octadec-2-enoxy-4-oxobutanoic acid
CID 54223186

Frequently Asked Questions

What is the IUPAC name of [(E)-non-2-enyl] 4-bromobutanoate?
The IUPAC name of [(E)-non-2-enyl] 4-bromobutanoate (CID 156692547) is [(E)-non-2-enyl] 4-bromobutanoate.
What is the SMILES notation for [(E)-non-2-enyl] 4-bromobutanoate?
The canonical SMILES for [(E)-non-2-enyl] 4-bromobutanoate is CCCCCC/C=C/COC(=O)CCCBr.
What is the InChIKey of [(E)-non-2-enyl] 4-bromobutanoate?
The InChIKey is DMFWJIJXRJYYQB-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H23BrO2/c1-2-3-4-5-6-7-8-12-16-13(15)10-9-11-14/h7-8H,2-6,9-12H2,1H3/b8-7+.
What are the key properties of [(E)-non-2-enyl] 4-bromobutanoate?
[(E)-non-2-enyl] 4-bromobutanoate has a molecular weight of 291.23 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-non-2-enyl] 4-bromobutanoate is sourced from PubChem (CID 156692547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).