3-(bromomethyl)-2,2,4,4-tetramethylpentanoic acid

C10H19BrO2 — CID 175215651

IUPAC3-(bromomethyl)-2,2,4,4-tetramethylpentanoic acid
SMILESCC(C)(C)C(CBr)C(C)(C)C(=O)O
InChIInChI=1S/C10H19BrO2/c1-9(2,3)7(6-11)10(4,5)8(12)13/h7H,6H2,1-5H3,(H,12,13)
InChIKeyRLOUHVCPGSBTPX-UHFFFAOYSA-N
MW251.16 g/mol
LogP3.15
Rot. Bonds3

About 3-(bromomethyl)-2,2,4,4-tetramethylpentanoic acid

3-(bromomethyl)-2,2,4,4-tetramethylpentanoic acid (PubChem CID 175215651) has the molecular formula C10H19BrO2 and a molecular weight of 251.16 g/mol. Its IUPAC name is 3-(bromomethyl)-2,2,4,4-tetramethylpentanoic acid.

Molecular Properties

Compound Name3-(bromomethyl)-2,2,4,4-tetramethylpentanoic acid
PubChem CID175215651
Molecular FormulaC10H19BrO2
Molecular Weight251.16 g/mol
Exact Mass250.06
IUPAC Name3-(bromomethyl)-2,2,4,4-tetramethylpentanoic acid
SMILESCC(C)(C)C(CBr)C(C)(C)C(=O)O
InChIInChI=1S/C10H19BrO2/c1-9(2,3)7(6-11)10(4,5)8(12)13/h7H,6H2,1-5H3,(H,12,13)
InChIKeyRLOUHVCPGSBTPX-UHFFFAOYSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

silver;2,2,3,5-tetramethylhexanoic acid
CID 169177774
(3R)-3-amino-2,2,4,4-tetramethylpentanoic acid
CID 50999000
3,4-difluoro-2,2-dimethylbutanoic acid
CID 175217464
1,3-dibromo-4,4-dimethylpentan-2-one
CID 53440208
2,2-dimethyl-3-sulfanylbutanoic acid
CID 87558354
(3S)-3,5-dihydroxy-2,2-dimethylpentanoic acid
CID 141061914
2,2,4-trimethyl-3-(methylamino)pentanoic acid
CID 116953180
(3R)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380206
3-ethyl-2,2-dimethyl-4-oxopentanoic acid
CID 174469035
magnesium;hydride;2,2,3-trimethylpentanoic acid
CID 175225022
2,2,3-trimethyl-4-oxohexanoic acid
CID 88507803
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2,2,3-trimethylbutanoic acid
CID 159916720

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2,2,4,4-tetramethylpentanoic acid?
The IUPAC name of 3-(bromomethyl)-2,2,4,4-tetramethylpentanoic acid (CID 175215651) is 3-(bromomethyl)-2,2,4,4-tetramethylpentanoic acid.
What is the SMILES notation for 3-(bromomethyl)-2,2,4,4-tetramethylpentanoic acid?
The canonical SMILES for 3-(bromomethyl)-2,2,4,4-tetramethylpentanoic acid is CC(C)(C)C(CBr)C(C)(C)C(=O)O.
What is the InChIKey of 3-(bromomethyl)-2,2,4,4-tetramethylpentanoic acid?
The InChIKey is RLOUHVCPGSBTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO2/c1-9(2,3)7(6-11)10(4,5)8(12)13/h7H,6H2,1-5H3,(H,12,13).
What are the key properties of 3-(bromomethyl)-2,2,4,4-tetramethylpentanoic acid?
3-(bromomethyl)-2,2,4,4-tetramethylpentanoic acid has a molecular weight of 251.16 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2,2,4,4-tetramethylpentanoic acid is sourced from PubChem (CID 175215651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).