2-(2-bromopropanoyloxy)-4-methylpentanoic acid

C9H15BrO4 — CID 142615474

IUPAC2-(2-bromopropanoyloxy)-4-methylpentanoic acid
SMILESCC(C)CC(OC(=O)C(C)Br)C(=O)O
InChIInChI=1S/C9H15BrO4/c1-5(2)4-7(8(11)12)14-9(13)6(3)10/h5-7H,4H2,1-3H3,(H,11,12)
InChIKeyAPSREDCKPOSQLR-UHFFFAOYSA-N
MW267.12 g/mol
LogP1.81
Rot. Bonds5

About 2-(2-bromopropanoyloxy)-4-methylpentanoic acid

2-(2-bromopropanoyloxy)-4-methylpentanoic acid (PubChem CID 142615474) has the molecular formula C9H15BrO4 and a molecular weight of 267.12 g/mol. Its IUPAC name is 2-(2-bromopropanoyloxy)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(2-bromopropanoyloxy)-4-methylpentanoic acid
PubChem CID142615474
Molecular FormulaC9H15BrO4
Molecular Weight267.12 g/mol
Exact Mass266.02
IUPAC Name2-(2-bromopropanoyloxy)-4-methylpentanoic acid
SMILESCC(C)CC(OC(=O)C(C)Br)C(=O)O
InChIInChI=1S/C9H15BrO4/c1-5(2)4-7(8(11)12)14-9(13)6(3)10/h5-7H,4H2,1-3H3,(H,11,12)
InChIKeyAPSREDCKPOSQLR-UHFFFAOYSA-N
XLogP1.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromobutanoyloxy)-4-methylpentanoic acid
CID 142615476
(2R)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid
CID 118199112
(2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride
CID 53360483
(2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid
CID 22803540
(2R)-2-acetyloxy-4-methylpentanoic acid
CID 71346795
(2S)-2-methoxy-4-methylpentanoic acid
CID 89093087
(2S)-4-methyl-2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxypentanoic acid
CID 11089264
4-methyl-2-(morpholine-4-carbonyloxy)pentanoic acid
CID 54452684
4-methyl-2-phosphonooxypentanoic acid
CID 123780215
(2S)-2-bromopropanoic acid
CID 642232
2-bromopropanoyloxymethyl 2-bromopropanoate
CID 146451354
[3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate
CID 20826094

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopropanoyloxy)-4-methylpentanoic acid?
The IUPAC name of 2-(2-bromopropanoyloxy)-4-methylpentanoic acid (CID 142615474) is 2-(2-bromopropanoyloxy)-4-methylpentanoic acid.
What is the SMILES notation for 2-(2-bromopropanoyloxy)-4-methylpentanoic acid?
The canonical SMILES for 2-(2-bromopropanoyloxy)-4-methylpentanoic acid is CC(C)CC(OC(=O)C(C)Br)C(=O)O.
What is the InChIKey of 2-(2-bromopropanoyloxy)-4-methylpentanoic acid?
The InChIKey is APSREDCKPOSQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO4/c1-5(2)4-7(8(11)12)14-9(13)6(3)10/h5-7H,4H2,1-3H3,(H,11,12).
What are the key properties of 2-(2-bromopropanoyloxy)-4-methylpentanoic acid?
2-(2-bromopropanoyloxy)-4-methylpentanoic acid has a molecular weight of 267.12 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopropanoyloxy)-4-methylpentanoic acid is sourced from PubChem (CID 142615474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).