(2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid

C8H12Cl2O4 — CID 22803540

IUPAC(2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid
SMILESCC(C)C[C@@H](OC(=O)C(Cl)Cl)C(=O)O
InChIInChI=1S/C8H12Cl2O4/c1-4(2)3-5(7(11)12)14-8(13)6(9)10/h4-6H,3H2,1-2H3,(H,11,12)/t5-/m1/s1
InChIKeyZPZBOOQKVRVBAL-RXMQYKEDSA-N
MW243.09 g/mol
LogP1.83
Rot. Bonds5

About (2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid

(2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid (PubChem CID 22803540) has the molecular formula C8H12Cl2O4 and a molecular weight of 243.09 g/mol. Its IUPAC name is (2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid
PubChem CID22803540
Molecular FormulaC8H12Cl2O4
Molecular Weight243.09 g/mol
Exact Mass242.01
IUPAC Name(2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid
SMILESCC(C)C[C@@H](OC(=O)C(Cl)Cl)C(=O)O
InChIInChI=1S/C8H12Cl2O4/c1-4(2)3-5(7(11)12)14-8(13)6(9)10/h4-6H,3H2,1-2H3,(H,11,12)/t5-/m1/s1
InChIKeyZPZBOOQKVRVBAL-RXMQYKEDSA-N
XLogP1.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.09
LogP ≤ 51.83
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

(2R)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid
CID 118199112
(2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride
CID 53360483
2-(2-bromopropanoyloxy)-4-methylpentanoic acid
CID 142615474
(2R)-2-acetyloxy-4-methylpentanoic acid
CID 71346795
2-(2-bromobutanoyloxy)-4-methylpentanoic acid
CID 142615476
(2S)-2-methoxy-4-methylpentanoic acid
CID 89093087
5-methylhex-1-en-3-yl 2,2-dichloroacetate
CID 102323553
(2S)-4-methyl-2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxypentanoic acid
CID 11089264
2-methyloct-5-yn-4-yl 2,2-dichloroacetate
CID 531234
4-methyl-2-phosphonooxypentanoic acid
CID 123780215
4-methyl-2-(morpholine-4-carbonyloxy)pentanoic acid
CID 54452684
(2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid
CID 57172176

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid?
The IUPAC name of (2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid (CID 22803540) is (2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid is CC(C)C[C@@H](OC(=O)C(Cl)Cl)C(=O)O.
What is the InChIKey of (2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid?
The InChIKey is ZPZBOOQKVRVBAL-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H12Cl2O4/c1-4(2)3-5(7(11)12)14-8(13)6(9)10/h4-6H,3H2,1-2H3,(H,11,12)/t5-/m1/s1.
What are the key properties of (2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid?
(2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid has a molecular weight of 243.09 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid is sourced from PubChem (CID 22803540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).