5,5-dibromo-2-methylidenehexanoic acid

C7H10Br2O2 — CID 20847751

IUPAC5,5-dibromo-2-methylidenehexanoic acid
SMILESC=C(CCC(C)(Br)Br)C(=O)O
InChIInChI=1S/C7H10Br2O2/c1-5(6(10)11)3-4-7(2,8)9/h1,3-4H2,2H3,(H,10,11)
InChIKeyZCJNWAUZSJGZAV-UHFFFAOYSA-N
MW285.96 g/mol
LogP2.91
Rot. Bonds4

About 5,5-dibromo-2-methylidenehexanoic acid

5,5-dibromo-2-methylidenehexanoic acid (PubChem CID 20847751) has the molecular formula C7H10Br2O2 and a molecular weight of 285.96 g/mol. Its IUPAC name is 5,5-dibromo-2-methylidenehexanoic acid.

Molecular Properties

Compound Name5,5-dibromo-2-methylidenehexanoic acid
PubChem CID20847751
Molecular FormulaC7H10Br2O2
Molecular Weight285.96 g/mol
Exact Mass283.90
IUPAC Name5,5-dibromo-2-methylidenehexanoic acid
SMILESC=C(CCC(C)(Br)Br)C(=O)O
InChIInChI=1S/C7H10Br2O2/c1-5(6(10)11)3-4-7(2,8)9/h1,3-4H2,2H3,(H,10,11)
InChIKeyZCJNWAUZSJGZAV-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.96
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 5,5-dibromo-2-methylidenehexanoic acid?
The IUPAC name of 5,5-dibromo-2-methylidenehexanoic acid (CID 20847751) is 5,5-dibromo-2-methylidenehexanoic acid.
What is the SMILES notation for 5,5-dibromo-2-methylidenehexanoic acid?
The canonical SMILES for 5,5-dibromo-2-methylidenehexanoic acid is C=C(CCC(C)(Br)Br)C(=O)O.
What is the InChIKey of 5,5-dibromo-2-methylidenehexanoic acid?
The InChIKey is ZCJNWAUZSJGZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Br2O2/c1-5(6(10)11)3-4-7(2,8)9/h1,3-4H2,2H3,(H,10,11).
What are the key properties of 5,5-dibromo-2-methylidenehexanoic acid?
5,5-dibromo-2-methylidenehexanoic acid has a molecular weight of 285.96 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibromo-2-methylidenehexanoic acid is sourced from PubChem (CID 20847751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).