2-bromo-2-pentyloctanoic acid

C13H25BrO2 — CID 178066867

IUPAC2-bromo-2-pentyloctanoic acid
SMILESCCCCCCC(Br)(CCCCC)C(=O)O
InChIInChI=1S/C13H25BrO2/c1-3-5-7-9-11-13(14,12(15)16)10-8-6-4-2/h3-11H2,1-2H3,(H,15,16)
InChIKeyQQVQGCWUAZXYTM-UHFFFAOYSA-N
MW293.24 g/mol
LogP4.76
Rot. Bonds10

About 2-bromo-2-pentyloctanoic acid

2-bromo-2-pentyloctanoic acid (PubChem CID 178066867) has the molecular formula C13H25BrO2 and a molecular weight of 293.24 g/mol. Its IUPAC name is 2-bromo-2-pentyloctanoic acid.

Molecular Properties

Compound Name2-bromo-2-pentyloctanoic acid
PubChem CID178066867
Molecular FormulaC13H25BrO2
Molecular Weight293.24 g/mol
Exact Mass292.10
IUPAC Name2-bromo-2-pentyloctanoic acid
SMILESCCCCCCC(Br)(CCCCC)C(=O)O
InChIInChI=1S/C13H25BrO2/c1-3-5-7-9-11-13(14,12(15)16)10-8-6-4-2/h3-11H2,1-2H3,(H,15,16)
InChIKeyQQVQGCWUAZXYTM-UHFFFAOYSA-N
XLogP4.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 54.76
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-aminoethyl)-2-bromohexadecanoic acid
CID 87421533
2-bromo-2-chlorooctadecanoic acid
CID 154381060
2-bromo-2-butyloctanoyl chloride
CID 178066892
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
octadecane-1,1,1-tricarboxylic acid
CID 57231234
triacontane-1,1,1-tricarboxylic acid
CID 141175641
2-decyl-2-methyltetradecanoic acid
CID 611890
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-pentyloctanoic acid?
The IUPAC name of 2-bromo-2-pentyloctanoic acid (CID 178066867) is 2-bromo-2-pentyloctanoic acid.
What is the SMILES notation for 2-bromo-2-pentyloctanoic acid?
The canonical SMILES for 2-bromo-2-pentyloctanoic acid is CCCCCCC(Br)(CCCCC)C(=O)O.
What is the InChIKey of 2-bromo-2-pentyloctanoic acid?
The InChIKey is QQVQGCWUAZXYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO2/c1-3-5-7-9-11-13(14,12(15)16)10-8-6-4-2/h3-11H2,1-2H3,(H,15,16).
What are the key properties of 2-bromo-2-pentyloctanoic acid?
2-bromo-2-pentyloctanoic acid has a molecular weight of 293.24 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-pentyloctanoic acid is sourced from PubChem (CID 178066867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).