ethyl 8-bromooct-2-enoate

C10H17BrO2 — CID 71343467

IUPACethyl 8-bromooct-2-enoate
SMILESCCOC(=O)C=CCCCCCBr
InChIInChI=1S/C10H17BrO2/c1-2-13-10(12)8-6-4-3-5-7-9-11/h6,8H,2-5,7,9H2,1H3
InChIKeyGZGIIWWQPWRWIB-UHFFFAOYSA-N
MW249.15 g/mol
LogP3.06
Rot. Bonds7

About ethyl 8-bromooct-2-enoate

ethyl 8-bromooct-2-enoate (PubChem CID 71343467) has the molecular formula C10H17BrO2 and a molecular weight of 249.15 g/mol. Its IUPAC name is ethyl 8-bromooct-2-enoate.

Molecular Properties

Compound Nameethyl 8-bromooct-2-enoate
PubChem CID71343467
Molecular FormulaC10H17BrO2
Molecular Weight249.15 g/mol
Exact Mass248.04
IUPAC Nameethyl 8-bromooct-2-enoate
SMILESCCOC(=O)C=CCCCCCBr
InChIInChI=1S/C10H17BrO2/c1-2-13-10(12)8-6-4-3-5-7-9-11/h6,8H,2-5,7,9H2,1H3
InChIKeyGZGIIWWQPWRWIB-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 53.06
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
ethyl (2Z)-deca-2,9-dienoate
CID 141142906
ethyl (E)-7-aminohept-2-enoate
CID 55267330
ethyl 13-methyltetradec-2-enoate
CID 71332881
ethyl (E)-8-bromo-7-oxooct-2-enoate
CID 15519364
ethyl (16Z)-docosa-2,13,16-trienoate
CID 175935939
ethyl (E)-10,10,10-trifluorodec-2-enoate
CID 86672773
ethyl (E)-10-hydroxyundec-2-enoate
CID 11572146
ethyl (2E,8E)-undeca-2,8,10-trienoate
CID 15013142
1-O-ethyl 7-O-methyl (E)-hept-2-enedioate
CID 140620855
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromooct-2-enoate?
The IUPAC name of ethyl 8-bromooct-2-enoate (CID 71343467) is ethyl 8-bromooct-2-enoate.
What is the SMILES notation for ethyl 8-bromooct-2-enoate?
The canonical SMILES for ethyl 8-bromooct-2-enoate is CCOC(=O)C=CCCCCCBr.
What is the InChIKey of ethyl 8-bromooct-2-enoate?
The InChIKey is GZGIIWWQPWRWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO2/c1-2-13-10(12)8-6-4-3-5-7-9-11/h6,8H,2-5,7,9H2,1H3.
What are the key properties of ethyl 8-bromooct-2-enoate?
ethyl 8-bromooct-2-enoate has a molecular weight of 249.15 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromooct-2-enoate is sourced from PubChem (CID 71343467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).