[(E)-oct-3-en-2-yl] 5-bromopentanoate

C13H23BrO2 — CID 5353061

IUPAC[(E)-oct-3-en-2-yl] 5-bromopentanoate
SMILESCCCC/C=C/C(C)OC(=O)CCCCBr
InChIInChI=1S/C13H23BrO2/c1-3-4-5-6-9-12(2)16-13(15)10-7-8-11-14/h6,9,12H,3-5,7-8,10-11H2,1-2H3/b9-6+
InChIKeyPIOWGKOAQGEQCT-RMKNXTFCSA-N
MW291.23 g/mol
LogP4.23
Rot. Bonds9

About [(E)-oct-3-en-2-yl] 5-bromopentanoate

[(E)-oct-3-en-2-yl] 5-bromopentanoate (PubChem CID 5353061) has the molecular formula C13H23BrO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is [(E)-oct-3-en-2-yl] 5-bromopentanoate.

Molecular Properties

Compound Name[(E)-oct-3-en-2-yl] 5-bromopentanoate
PubChem CID5353061
Molecular FormulaC13H23BrO2
Molecular Weight291.23 g/mol
Exact Mass290.09
IUPAC Name[(E)-oct-3-en-2-yl] 5-bromopentanoate
SMILESCCCC/C=C/C(C)OC(=O)CCCCBr
InChIInChI=1S/C13H23BrO2/c1-3-4-5-6-9-12(2)16-13(15)10-7-8-11-14/h6,9,12H,3-5,7-8,10-11H2,1-2H3/b9-6+
InChIKeyPIOWGKOAQGEQCT-RMKNXTFCSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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

2-Hexenyl pentanoate, (2E)-
CID 5352974
Hex-2-en-1-yl pentanoate
CID 92571
6-Bromohexanoic acid, undec-2-enyl ester
CID 5353132
(z)-5-Decen-4-olide
CID 129847954
Cyclohex-2-en-1-yl butanoate
CID 85781064
(Z)-2-Hexenyl pentanoate
CID 21159478
Butanoic acid, oct-3-en-2-yl ester
CID 5353087
4-Bromobutanoic acid, oct-3-en-2-yl ester
CID 5353128
4-Bromobutanoic acid, undec-2-enyl ester
CID 5353129
6-Bromohexanoic acid, oct-3-en-2-yl ester
CID 5353131
Hexanoic acid, oct-3-en-2-yl ester
CID 5353149
5-[(Z)-1-bromohept-1-enyl]oxolan-2-one
CID 11832179

Frequently Asked Questions

What is the IUPAC name of [(E)-oct-3-en-2-yl] 5-bromopentanoate?
The IUPAC name of [(E)-oct-3-en-2-yl] 5-bromopentanoate (CID 5353061) is [(E)-oct-3-en-2-yl] 5-bromopentanoate.
What is the SMILES notation for [(E)-oct-3-en-2-yl] 5-bromopentanoate?
The canonical SMILES for [(E)-oct-3-en-2-yl] 5-bromopentanoate is CCCC/C=C/C(C)OC(=O)CCCCBr.
What is the InChIKey of [(E)-oct-3-en-2-yl] 5-bromopentanoate?
The InChIKey is PIOWGKOAQGEQCT-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H23BrO2/c1-3-4-5-6-9-12(2)16-13(15)10-7-8-11-14/h6,9,12H,3-5,7-8,10-11H2,1-2H3/b9-6+.
What are the key properties of [(E)-oct-3-en-2-yl] 5-bromopentanoate?
[(E)-oct-3-en-2-yl] 5-bromopentanoate has a molecular weight of 291.23 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-3-en-2-yl] 5-bromopentanoate is sourced from PubChem (CID 5353061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).