2-bromo-2-methylhept-6-enoic acid

C8H13BrO2 — CID 14195750

IUPAC2-bromo-2-methylhept-6-enoic acid
SMILESC=CCCCC(C)(Br)C(=O)O
InChIInChI=1S/C8H13BrO2/c1-3-4-5-6-8(2,9)7(10)11/h3H,1,4-6H2,2H3,(H,10,11)
InChIKeyVQRWZRUHKSOQKR-UHFFFAOYSA-N
MW221.09 g/mol
LogP2.58
Rot. Bonds5

About 2-bromo-2-methylhept-6-enoic acid

2-bromo-2-methylhept-6-enoic acid (PubChem CID 14195750) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is 2-bromo-2-methylhept-6-enoic acid.

Molecular Properties

Compound Name2-bromo-2-methylhept-6-enoic acid
PubChem CID14195750
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name2-bromo-2-methylhept-6-enoic acid
SMILESC=CCCCC(C)(Br)C(=O)O
InChIInChI=1S/C8H13BrO2/c1-3-4-5-6-8(2,9)7(10)11/h3H,1,4-6H2,2H3,(H,10,11)
InChIKeyVQRWZRUHKSOQKR-UHFFFAOYSA-N
XLogP2.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-bromo-2-methyltetradec-13-enoic acid
CID 87350164
2-amino-2-methyldec-9-enoic acid
CID 76833646
hex-5-enyl 2-bromo-2-methylbutanoate
CID 141237616
2-amino-2-pent-4-enylhept-6-enoic acid
CID 87318887
undec-10-enyl 2-bromo-2-methylpropanoate
CID 23113089
(2S)-2-methyl-2-(methylamino)oct-7-enoic acid
CID 163656905
2-methyl-2-propyldec-9-enoic acid
CID 151821272
2,2-dimethyl-5-pent-4-enoxypentanoic acid
CID 79114949
(2R)-2-methyl-2-(methylamino)dec-9-enoic acid
CID 131871099
2,2-dimethylhept-6-en-1-ol
CID 12063159
2-methoxycarbonyl-2-methylnon-8-enoic acid
CID 107010769
methyl propanoate;undec-10-enyl 2-bromo-2-methyltetradec-13-enoate
CID 174552627

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methylhept-6-enoic acid?
The IUPAC name of 2-bromo-2-methylhept-6-enoic acid (CID 14195750) is 2-bromo-2-methylhept-6-enoic acid.
What is the SMILES notation for 2-bromo-2-methylhept-6-enoic acid?
The canonical SMILES for 2-bromo-2-methylhept-6-enoic acid is C=CCCCC(C)(Br)C(=O)O.
What is the InChIKey of 2-bromo-2-methylhept-6-enoic acid?
The InChIKey is VQRWZRUHKSOQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-3-4-5-6-8(2,9)7(10)11/h3H,1,4-6H2,2H3,(H,10,11).
What are the key properties of 2-bromo-2-methylhept-6-enoic acid?
2-bromo-2-methylhept-6-enoic acid has a molecular weight of 221.09 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methylhept-6-enoic acid is sourced from PubChem (CID 14195750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).