6-bromo-5-methyl-2-methylidenehex-5-enoic acid

C8H11BrO2 — CID 87292814

IUPAC6-bromo-5-methyl-2-methylidenehex-5-enoic acid
SMILESC=C(CCC(C)=CBr)C(=O)O
InChIInChI=1S/C8H11BrO2/c1-6(5-9)3-4-7(2)8(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyIQDWHZADBJNLDT-UHFFFAOYSA-N
MW219.08 g/mol
LogP2.71
Rot. Bonds4

About 6-bromo-5-methyl-2-methylidenehex-5-enoic acid

6-bromo-5-methyl-2-methylidenehex-5-enoic acid (PubChem CID 87292814) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is 6-bromo-5-methyl-2-methylidenehex-5-enoic acid.

Molecular Properties

Compound Name6-bromo-5-methyl-2-methylidenehex-5-enoic acid
PubChem CID87292814
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name6-bromo-5-methyl-2-methylidenehex-5-enoic acid
SMILESC=C(CCC(C)=CBr)C(=O)O
InChIInChI=1S/C8H11BrO2/c1-6(5-9)3-4-7(2)8(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyIQDWHZADBJNLDT-UHFFFAOYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Hexanoic acid, 2-ethenylidene-
CID 352129
2-Butyl acrylic acid
CID 168447
Hexanoic acid, 2-(dibromomethylene)-
CID 155301
2-Methylenehexanedioic Acid
CID 17900745
alpha-Pentylacrylic Acid
CID 9855500
3-Fluoro-2-methylidenehexanoic acid
CID 22603727
(2Z)-2-(fluoromethylidene)hexanoic acid
CID 88684979
2-(Fluoromethylidene)hexanoic acid
CID 90806921
2-Methylidenehept-6-enoic acid
CID 55301811
3,3-Dibromo-n-butylacrylic acid
CID 20847751
3,3-Dibromo-n-hexylacrylic acid
CID 129846280
1,5-Hexadiene-2,5-dicarboxylic acid
CID 11745055

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-methyl-2-methylidenehex-5-enoic acid?
The IUPAC name of 6-bromo-5-methyl-2-methylidenehex-5-enoic acid (CID 87292814) is 6-bromo-5-methyl-2-methylidenehex-5-enoic acid.
What is the SMILES notation for 6-bromo-5-methyl-2-methylidenehex-5-enoic acid?
The canonical SMILES for 6-bromo-5-methyl-2-methylidenehex-5-enoic acid is C=C(CCC(C)=CBr)C(=O)O.
What is the InChIKey of 6-bromo-5-methyl-2-methylidenehex-5-enoic acid?
The InChIKey is IQDWHZADBJNLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO2/c1-6(5-9)3-4-7(2)8(10)11/h5H,2-4H2,1H3,(H,10,11).
What are the key properties of 6-bromo-5-methyl-2-methylidenehex-5-enoic acid?
6-bromo-5-methyl-2-methylidenehex-5-enoic acid has a molecular weight of 219.08 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-methyl-2-methylidenehex-5-enoic acid is sourced from PubChem (CID 87292814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).