ethyl (E,3S)-9-bromo-3-methoxynon-4-enoate

C12H21BrO3 — CID 138963624

IUPACethyl (E,3S)-9-bromo-3-methoxynon-4-enoate
SMILESCCOC(=O)C[C@@H](/C=C/CCCCBr)OC
InChIInChI=1S/C12H21BrO3/c1-3-16-12(14)10-11(15-2)8-6-4-5-7-9-13/h6,8,11H,3-5,7,9-10H2,1-2H3/b8-6+/t11-/m1/s1
InChIKeyUBAUNWZJZSSNBF-LXSSAFMLSA-N
MW293.20 g/mol
LogP3.08
Rot. Bonds9

About ethyl (E,3S)-9-bromo-3-methoxynon-4-enoate

ethyl (E,3S)-9-bromo-3-methoxynon-4-enoate (PubChem CID 138963624) has the molecular formula C12H21BrO3 and a molecular weight of 293.20 g/mol. Its IUPAC name is ethyl (E,3S)-9-bromo-3-methoxynon-4-enoate.

Molecular Properties

Compound Nameethyl (E,3S)-9-bromo-3-methoxynon-4-enoate
PubChem CID138963624
Molecular FormulaC12H21BrO3
Molecular Weight293.20 g/mol
Exact Mass292.07
IUPAC Nameethyl (E,3S)-9-bromo-3-methoxynon-4-enoate
SMILESCCOC(=O)C[C@@H](/C=C/CCCCBr)OC
InChIInChI=1S/C12H21BrO3/c1-3-16-12(14)10-11(15-2)8-6-4-5-7-9-13/h6,8,11H,3-5,7,9-10H2,1-2H3/b8-6+/t11-/m1/s1
InChIKeyUBAUNWZJZSSNBF-LXSSAFMLSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethyl (E)-3-methoxydec-4-enoate
CID 139473477
ethyl (E)-3-methoxyoct-4-enoate
CID 150793595
ethyl 3-sulfanyldec-4-enoate
CID 54509011
ethyl 8-bromooct-2-enoate
CID 71343467
ethyl 16-hydroxynonadec-14-enoate
CID 86215773
ethyl (E)-3-propyltridec-4-enoate
CID 134916411
diethyl 2-(8-bromooctyl)propanedioate
CID 12709136
butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate)
CID 174385274
[(Z)-dec-4-enyl] 7-bromoheptanoate
CID 164551896
ethyl (Z)-3-hydroxyoctadec-9-enoate
CID 169441967
CID 119097783
CID 119097783
ethyl (E)-11-iodoundec-10-enoate
CID 100951018

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3S)-9-bromo-3-methoxynon-4-enoate?
The IUPAC name of ethyl (E,3S)-9-bromo-3-methoxynon-4-enoate (CID 138963624) is ethyl (E,3S)-9-bromo-3-methoxynon-4-enoate.
What is the SMILES notation for ethyl (E,3S)-9-bromo-3-methoxynon-4-enoate?
The canonical SMILES for ethyl (E,3S)-9-bromo-3-methoxynon-4-enoate is CCOC(=O)C[C@@H](/C=C/CCCCBr)OC.
What is the InChIKey of ethyl (E,3S)-9-bromo-3-methoxynon-4-enoate?
The InChIKey is UBAUNWZJZSSNBF-LXSSAFMLSA-N. The full InChI is InChI=1S/C12H21BrO3/c1-3-16-12(14)10-11(15-2)8-6-4-5-7-9-13/h6,8,11H,3-5,7,9-10H2,1-2H3/b8-6+/t11-/m1/s1.
What are the key properties of ethyl (E,3S)-9-bromo-3-methoxynon-4-enoate?
ethyl (E,3S)-9-bromo-3-methoxynon-4-enoate has a molecular weight of 293.20 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3S)-9-bromo-3-methoxynon-4-enoate is sourced from PubChem (CID 138963624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).