3-bromo-2,2-diethylpentane-1,1,1-tricarboxylic acid

C12H19BrO6 — CID 22439476

IUPAC3-bromo-2,2-diethylpentane-1,1,1-tricarboxylic acid
SMILESCCC(Br)C(CC)(CC)C(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C12H19BrO6/c1-4-7(13)11(5-2,6-3)12(8(14)15,9(16)17)10(18)19/h7H,4-6H2,1-3H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyYFKITMGJPMTNDV-UHFFFAOYSA-N
MW339.18 g/mol
LogP2.21
Rot. Bonds8

About 3-bromo-2,2-diethylpentane-1,1,1-tricarboxylic acid

3-bromo-2,2-diethylpentane-1,1,1-tricarboxylic acid (PubChem CID 22439476) has the molecular formula C12H19BrO6 and a molecular weight of 339.18 g/mol. Its IUPAC name is 3-bromo-2,2-diethylpentane-1,1,1-tricarboxylic acid.

Molecular Properties

Compound Name3-bromo-2,2-diethylpentane-1,1,1-tricarboxylic acid
PubChem CID22439476
Molecular FormulaC12H19BrO6
Molecular Weight339.18 g/mol
Exact Mass338.04
IUPAC Name3-bromo-2,2-diethylpentane-1,1,1-tricarboxylic acid
SMILESCCC(Br)C(CC)(CC)C(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C12H19BrO6/c1-4-7(13)11(5-2,6-3)12(8(14)15,9(16)17)10(18)19/h7H,4-6H2,1-3H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyYFKITMGJPMTNDV-UHFFFAOYSA-N
XLogP2.21
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3,4-pentaethylhexanoic acid
CID 141157055
azane;2,2,3,3,4-pentaethylhexanoic acid
CID 174541708
2,3-diethyl-2-hydroxypentanoic acid
CID 79303581
(2S,3R)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 91314303
2,3,3-triethylpentane-1,1,1,2-tetracarboxylic acid
CID 151980254
(2S)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 143658078
1,1,3-tribromo-3-methylpentan-2-one
CID 10936637
2,2,3,3-tetraethylbutanedioic acid
CID 23424098
bis(2-ethyl-2-hydroxybutanoic acid);oxochromium
CID 10991103
2-bromobutanoic acid;hydrochloride
CID 87779370
2,2-diphosphonobutane-1,1,1-tricarboxylic acid
CID 54125067
(2S)-2-acetamido-2-methylbutanoic acid
CID 71355971

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,2-diethylpentane-1,1,1-tricarboxylic acid?
The IUPAC name of 3-bromo-2,2-diethylpentane-1,1,1-tricarboxylic acid (CID 22439476) is 3-bromo-2,2-diethylpentane-1,1,1-tricarboxylic acid.
What is the SMILES notation for 3-bromo-2,2-diethylpentane-1,1,1-tricarboxylic acid?
The canonical SMILES for 3-bromo-2,2-diethylpentane-1,1,1-tricarboxylic acid is CCC(Br)C(CC)(CC)C(C(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of 3-bromo-2,2-diethylpentane-1,1,1-tricarboxylic acid?
The InChIKey is YFKITMGJPMTNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO6/c1-4-7(13)11(5-2,6-3)12(8(14)15,9(16)17)10(18)19/h7H,4-6H2,1-3H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 3-bromo-2,2-diethylpentane-1,1,1-tricarboxylic acid?
3-bromo-2,2-diethylpentane-1,1,1-tricarboxylic acid has a molecular weight of 339.18 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,2-diethylpentane-1,1,1-tricarboxylic acid is sourced from PubChem (CID 22439476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).