ethyl (E,4R,5S)-5-bromo-4-hydroxyoct-2-enoate

C10H17BrO3 — CID 139248466

IUPACethyl (E,4R,5S)-5-bromo-4-hydroxyoct-2-enoate
SMILESCCC[C@H](Br)[C@H](O)/C=C/C(=O)OCC
InChIInChI=1S/C10H17BrO3/c1-3-5-8(11)9(12)6-7-10(13)14-4-2/h6-9,12H,3-5H2,1-2H3/b7-6+/t8-,9+/m0/s1
InChIKeyKHKOTTAGOQZCCA-PUCWJLDJSA-N
MW265.15 g/mol
LogP2.03
Rot. Bonds6

About ethyl (E,4R,5S)-5-bromo-4-hydroxyoct-2-enoate

ethyl (E,4R,5S)-5-bromo-4-hydroxyoct-2-enoate (PubChem CID 139248466) has the molecular formula C10H17BrO3 and a molecular weight of 265.15 g/mol. Its IUPAC name is ethyl (E,4R,5S)-5-bromo-4-hydroxyoct-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5S)-5-bromo-4-hydroxyoct-2-enoate
PubChem CID139248466
Molecular FormulaC10H17BrO3
Molecular Weight265.15 g/mol
Exact Mass264.04
IUPAC Nameethyl (E,4R,5S)-5-bromo-4-hydroxyoct-2-enoate
SMILESCCC[C@H](Br)[C@H](O)/C=C/C(=O)OCC
InChIInChI=1S/C10H17BrO3/c1-3-5-8(11)9(12)6-7-10(13)14-4-2/h6-9,12H,3-5H2,1-2H3/b7-6+/t8-,9+/m0/s1
InChIKeyKHKOTTAGOQZCCA-PUCWJLDJSA-N
XLogP2.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S,8R,13S,16R)-(-)-Pyrenophorol
CID 10935870
(3E,5S,6Z,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 132525151
(3E,5S,6Z,8S,9E,14S)-5,8-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 53483802
Nigrosporolide
CID 134141035
Modiolin
CID 10889211
(3E,5R,8S,11E,13R,16S)-5,13-dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
CID 11001454
Desacetylumuravumbolide
CID 11298768
(3E,5R,11Z,13S)-5,13-dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
CID 101712394
Ficiolide I
CID 139583592
4-Acetylpyrenophorol
CID 139585676
Ficiolide B
CID 139585870
Ficiolide A
CID 139586649

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5S)-5-bromo-4-hydroxyoct-2-enoate?
The IUPAC name of ethyl (E,4R,5S)-5-bromo-4-hydroxyoct-2-enoate (CID 139248466) is ethyl (E,4R,5S)-5-bromo-4-hydroxyoct-2-enoate.
What is the SMILES notation for ethyl (E,4R,5S)-5-bromo-4-hydroxyoct-2-enoate?
The canonical SMILES for ethyl (E,4R,5S)-5-bromo-4-hydroxyoct-2-enoate is CCC[C@H](Br)[C@H](O)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E,4R,5S)-5-bromo-4-hydroxyoct-2-enoate?
The InChIKey is KHKOTTAGOQZCCA-PUCWJLDJSA-N. The full InChI is InChI=1S/C10H17BrO3/c1-3-5-8(11)9(12)6-7-10(13)14-4-2/h6-9,12H,3-5H2,1-2H3/b7-6+/t8-,9+/m0/s1.
What are the key properties of ethyl (E,4R,5S)-5-bromo-4-hydroxyoct-2-enoate?
ethyl (E,4R,5S)-5-bromo-4-hydroxyoct-2-enoate has a molecular weight of 265.15 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5S)-5-bromo-4-hydroxyoct-2-enoate is sourced from PubChem (CID 139248466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).