[(E)-oct-3-en-2-yl] 6-bromohexanoate

C14H25BrO2 — CID 5353131

IUPAC[(E)-oct-3-en-2-yl] 6-bromohexanoate
SMILESCCCC/C=C/C(C)OC(=O)CCCCCBr
InChIInChI=1S/C14H25BrO2/c1-3-4-5-7-10-13(2)17-14(16)11-8-6-9-12-15/h7,10,13H,3-6,8-9,11-12H2,1-2H3/b10-7+
InChIKeyOAYIJFZMPRIJHZ-JXMROGBWSA-N
MW305.26 g/mol
LogP4.62
Rot. Bonds10

About [(E)-oct-3-en-2-yl] 6-bromohexanoate

[(E)-oct-3-en-2-yl] 6-bromohexanoate (PubChem CID 5353131) has the molecular formula C14H25BrO2 and a molecular weight of 305.26 g/mol. Its IUPAC name is [(E)-oct-3-en-2-yl] 6-bromohexanoate.

Molecular Properties

Compound Name[(E)-oct-3-en-2-yl] 6-bromohexanoate
PubChem CID5353131
Molecular FormulaC14H25BrO2
Molecular Weight305.26 g/mol
Exact Mass304.10
IUPAC Name[(E)-oct-3-en-2-yl] 6-bromohexanoate
SMILESCCCC/C=C/C(C)OC(=O)CCCCCBr
InChIInChI=1S/C14H25BrO2/c1-3-4-5-7-10-13(2)17-14(16)11-8-6-9-12-15/h7,10,13H,3-6,8-9,11-12H2,1-2H3/b10-7+
InChIKeyOAYIJFZMPRIJHZ-JXMROGBWSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 54.62
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 hexanoate, (2E)-
CID 5352973
pent-2-Enyl hexanoate, (2Z)-
CID 5363141
Hex-2-enyl hexanoate
CID 92572
1-Ethylhexyl propylphosphonofluoridoate
CID 6436647
(E)-2-Octenyl hexanoate
CID 15546067
Pent-2-en-1-yl hexanoate
CID 536552
6-Bromohexanoic acid, undec-2-enyl ester
CID 5353132
(e)-Pent-3-en-2-yl hexanoate
CID 91695015
e-2-Pentenyl hexanoate
CID 6450462
6-[(E)-hex-1-enyl]-tetrahydro-pyran-2-one
CID 14202325
Cyclohex-2-en-1-yl hexanoate
CID 139108915
(z)-Non-2-en-1-yl 9-bromononanoate
CID 168955562

Frequently Asked Questions

What is the IUPAC name of [(E)-oct-3-en-2-yl] 6-bromohexanoate?
The IUPAC name of [(E)-oct-3-en-2-yl] 6-bromohexanoate (CID 5353131) is [(E)-oct-3-en-2-yl] 6-bromohexanoate.
What is the SMILES notation for [(E)-oct-3-en-2-yl] 6-bromohexanoate?
The canonical SMILES for [(E)-oct-3-en-2-yl] 6-bromohexanoate is CCCC/C=C/C(C)OC(=O)CCCCCBr.
What is the InChIKey of [(E)-oct-3-en-2-yl] 6-bromohexanoate?
The InChIKey is OAYIJFZMPRIJHZ-JXMROGBWSA-N. The full InChI is InChI=1S/C14H25BrO2/c1-3-4-5-7-10-13(2)17-14(16)11-8-6-9-12-15/h7,10,13H,3-6,8-9,11-12H2,1-2H3/b10-7+.
What are the key properties of [(E)-oct-3-en-2-yl] 6-bromohexanoate?
[(E)-oct-3-en-2-yl] 6-bromohexanoate has a molecular weight of 305.26 g/mol, XLogP of 4.62, 10 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] 6-bromohexanoate is sourced from PubChem (CID 5353131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).