3-methylhexanedioic acid;dihydrobromide

C7H14Br2O4 — CID 172737269

IUPAC3-methylhexanedioic acid;dihydrobromide
SMILESBr.Br.CC(CCC(=O)O)CC(=O)O
InChIInChI=1S/C7H12O4.2BrH/c1-5(4-7(10)11)2-3-6(8)9;;/h5H,2-4H2,1H3,(H,8,9)(H,10,11);2*1H
InChIKeyIPONORCSJJVUEF-UHFFFAOYSA-N
MW321.99 g/mol
LogP2.12
Rot. Bonds5

About 3-methylhexanedioic acid;dihydrobromide

3-methylhexanedioic acid;dihydrobromide (PubChem CID 172737269) has the molecular formula C7H14Br2O4 and a molecular weight of 321.99 g/mol. Its IUPAC name is 3-methylhexanedioic acid;dihydrobromide.

Molecular Properties

Compound Name3-methylhexanedioic acid;dihydrobromide
PubChem CID172737269
Molecular FormulaC7H14Br2O4
Molecular Weight321.99 g/mol
Exact Mass319.93
IUPAC Name3-methylhexanedioic acid;dihydrobromide
SMILESBr.Br.CC(CCC(=O)O)CC(=O)O
InChIInChI=1S/C7H12O4.2BrH/c1-5(4-7(10)11)2-3-6(8)9;;/h5H,2-4H2,1H3,(H,8,9)(H,10,11);2*1H
InChIKeyIPONORCSJJVUEF-UHFFFAOYSA-N
XLogP2.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.99
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

formic acid;3-methylhexanedioic acid
CID 91009352
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3-methylicosanedioic acid
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3,6-dimethylhept-6-enoic acid
CID 114477602
(3S)-3-propan-2-ylhexanedioic acid
CID 71391350
strontium;hydride;3-methylpentanedioic acid
CID 173490798
(3R)-4-amino-3-methylbutanoic acid;hydrochloride
CID 87721123
4-amino-3-methylbutanoic acid;2-methylpropane
CID 143811203
(2R,4S)-2,4-dimethylheptanedioic acid
CID 177439281
3-methyloctanoic acid
CID 5312327
8-hydroxy-3,7-dimethyloctanoic acid
CID 22035520

Frequently Asked Questions

What is the IUPAC name of 3-methylhexanedioic acid;dihydrobromide?
The IUPAC name of 3-methylhexanedioic acid;dihydrobromide (CID 172737269) is 3-methylhexanedioic acid;dihydrobromide.
What is the SMILES notation for 3-methylhexanedioic acid;dihydrobromide?
The canonical SMILES for 3-methylhexanedioic acid;dihydrobromide is Br.Br.CC(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-methylhexanedioic acid;dihydrobromide?
The InChIKey is IPONORCSJJVUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.2BrH/c1-5(4-7(10)11)2-3-6(8)9;;/h5H,2-4H2,1H3,(H,8,9)(H,10,11);2*1H.
What are the key properties of 3-methylhexanedioic acid;dihydrobromide?
3-methylhexanedioic acid;dihydrobromide has a molecular weight of 321.99 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexanedioic acid;dihydrobromide is sourced from PubChem (CID 172737269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).