8-bromo-2-methyloct-6-enoic acid

C9H15BrO2 — CID 173420068

IUPAC8-bromo-2-methyloct-6-enoic acid
SMILESCC(CCCC=CCBr)C(=O)O
InChIInChI=1S/C9H15BrO2/c1-8(9(11)12)6-4-2-3-5-7-10/h3,5,8H,2,4,6-7H2,1H3,(H,11,12)
InChIKeyRLYQOFSWZDWTRQ-UHFFFAOYSA-N
MW235.12 g/mol
LogP2.83
Rot. Bonds6

About 8-bromo-2-methyloct-6-enoic acid

8-bromo-2-methyloct-6-enoic acid (PubChem CID 173420068) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is 8-bromo-2-methyloct-6-enoic acid.

Molecular Properties

Compound Name8-bromo-2-methyloct-6-enoic acid
PubChem CID173420068
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Name8-bromo-2-methyloct-6-enoic acid
SMILESCC(CCCC=CCBr)C(=O)O
InChIInChI=1S/C9H15BrO2/c1-8(9(11)12)6-4-2-3-5-7-10/h3,5,8H,2,4,6-7H2,1H3,(H,11,12)
InChIKeyRLYQOFSWZDWTRQ-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.83
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,8,8-trimethylnon-6-enoic acid
CID 57003004
2-methyl-6-oxohexanoic acid
CID 19986900
(E)-2-methylnon-7-enoic acid
CID 146276957
2-methyldocosa-7,10,13,16-tetraenoic acid
CID 173392719
(2R)-8-bromo-2-methyloctanoic acid
CID 163580387
(E)-7-bromohept-5-enoic acid
CID 21298898
20-methylhenicosa-2,4-dienedioic acid
CID 118414903
(8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid
CID 87447749
(E,2R)-2-methylhept-5-enoic acid
CID 100977914
(2R)-2-methylnon-8-enoic acid
CID 129385535
tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium
CID 177475176
2,9-dimethyldecanoic acid
CID 22251838

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-methyloct-6-enoic acid?
The IUPAC name of 8-bromo-2-methyloct-6-enoic acid (CID 173420068) is 8-bromo-2-methyloct-6-enoic acid.
What is the SMILES notation for 8-bromo-2-methyloct-6-enoic acid?
The canonical SMILES for 8-bromo-2-methyloct-6-enoic acid is CC(CCCC=CCBr)C(=O)O.
What is the InChIKey of 8-bromo-2-methyloct-6-enoic acid?
The InChIKey is RLYQOFSWZDWTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-8(9(11)12)6-4-2-3-5-7-10/h3,5,8H,2,4,6-7H2,1H3,(H,11,12).
What are the key properties of 8-bromo-2-methyloct-6-enoic acid?
8-bromo-2-methyloct-6-enoic acid has a molecular weight of 235.12 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-methyloct-6-enoic acid is sourced from PubChem (CID 173420068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).