6-bromo-2,2-diethylhexanoic acid

C10H19BrO2 — CID 141203057

IUPAC6-bromo-2,2-diethylhexanoic acid
SMILESCCC(CC)(CCCCBr)C(=O)O
InChIInChI=1S/C10H19BrO2/c1-3-10(4-2,9(12)13)7-5-6-8-11/h3-8H2,1-2H3,(H,12,13)
InChIKeyUNZWSUPVOMNLPI-UHFFFAOYSA-N
MW251.16 g/mol
LogP3.44
Rot. Bonds7

About 6-bromo-2,2-diethylhexanoic acid

6-bromo-2,2-diethylhexanoic acid (PubChem CID 141203057) has the molecular formula C10H19BrO2 and a molecular weight of 251.16 g/mol. Its IUPAC name is 6-bromo-2,2-diethylhexanoic acid.

Molecular Properties

Compound Name6-bromo-2,2-diethylhexanoic acid
PubChem CID141203057
Molecular FormulaC10H19BrO2
Molecular Weight251.16 g/mol
Exact Mass250.06
IUPAC Name6-bromo-2,2-diethylhexanoic acid
SMILESCCC(CC)(CCCCBr)C(=O)O
InChIInChI=1S/C10H19BrO2/c1-3-10(4-2,9(12)13)7-5-6-8-11/h3-8H2,1-2H3,(H,12,13)
InChIKeyUNZWSUPVOMNLPI-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 53.44
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'}

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Related Compounds

2,2-diethyltridecanoic acid
CID 138578067
2,2-diethylnonadecanoic acid
CID 139750929
2,2-diethylhexanoic acid;nickel
CID 174321081
2,2-diethylhexanoic acid;λ2-stannane
CID 173193694
2,2-diethylhexanoic acid;indigane
CID 175172164
2,2-diethyl-5-hydroxypentanoic acid
CID 79425038
CID 87969329
CID 87969329
2-butyl-2-ethylnonanoic acid
CID 57042574
2,2-diethyl-8-methylnonanoic acid
CID 162011616
diethyl decanedioate;2,2-diethyldecanedioic acid
CID 161129028
azane;2,2-diethylbutanoic acid
CID 173369262
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,2-diethylhexanoic acid?
The IUPAC name of 6-bromo-2,2-diethylhexanoic acid (CID 141203057) is 6-bromo-2,2-diethylhexanoic acid.
What is the SMILES notation for 6-bromo-2,2-diethylhexanoic acid?
The canonical SMILES for 6-bromo-2,2-diethylhexanoic acid is CCC(CC)(CCCCBr)C(=O)O.
What is the InChIKey of 6-bromo-2,2-diethylhexanoic acid?
The InChIKey is UNZWSUPVOMNLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO2/c1-3-10(4-2,9(12)13)7-5-6-8-11/h3-8H2,1-2H3,(H,12,13).
What are the key properties of 6-bromo-2,2-diethylhexanoic acid?
6-bromo-2,2-diethylhexanoic acid has a molecular weight of 251.16 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,2-diethylhexanoic acid is sourced from PubChem (CID 141203057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).