(E)-8-bromooct-2-enoic acid

C8H13BrO2 — CID 14258234

IUPAC(E)-8-bromooct-2-enoic acid
SMILESO=C(O)/C=C/CCCCCBr
InChIInChI=1S/C8H13BrO2/c9-7-5-3-1-2-4-6-8(10)11/h4,6H,1-3,5,7H2,(H,10,11)/b6-4+
InChIKeyCCLXDFSADHSZFE-GQCTYLIASA-N
MW221.09 g/mol
LogP2.58
Rot. Bonds6

About (E)-8-bromooct-2-enoic acid

(E)-8-bromooct-2-enoic acid (PubChem CID 14258234) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is (E)-8-bromooct-2-enoic acid.

Molecular Properties

Compound Name(E)-8-bromooct-2-enoic acid
PubChem CID14258234
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name(E)-8-bromooct-2-enoic acid
SMILESO=C(O)/C=C/CCCCCBr
InChIInChI=1S/C8H13BrO2/c9-7-5-3-1-2-4-6-8(10)11/h4,6H,1-3,5,7H2,(H,10,11)/b6-4+
InChIKeyCCLXDFSADHSZFE-GQCTYLIASA-N
XLogP2.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of (E)-8-bromooct-2-enoic acid?
The IUPAC name of (E)-8-bromooct-2-enoic acid (CID 14258234) is (E)-8-bromooct-2-enoic acid.
What is the SMILES notation for (E)-8-bromooct-2-enoic acid?
The canonical SMILES for (E)-8-bromooct-2-enoic acid is O=C(O)/C=C/CCCCCBr.
What is the InChIKey of (E)-8-bromooct-2-enoic acid?
The InChIKey is CCLXDFSADHSZFE-GQCTYLIASA-N. The full InChI is InChI=1S/C8H13BrO2/c9-7-5-3-1-2-4-6-8(10)11/h4,6H,1-3,5,7H2,(H,10,11)/b6-4+.
What are the key properties of (E)-8-bromooct-2-enoic acid?
(E)-8-bromooct-2-enoic acid has a molecular weight of 221.09 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-bromooct-2-enoic acid is sourced from PubChem (CID 14258234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).