4-chloro-3-[chloro(methoxy)methyl]-4-methylpentanoic acid

C8H14Cl2O3 — CID 88727242

IUPAC4-chloro-3-[chloro(methoxy)methyl]-4-methylpentanoic acid
SMILESCOC(Cl)C(CC(=O)O)C(C)(C)Cl
InChIInChI=1S/C8H14Cl2O3/c1-8(2,10)5(4-6(11)12)7(9)13-3/h5,7H,4H2,1-3H3,(H,11,12)
InChIKeyNOVJARKPCCAZAE-UHFFFAOYSA-N
MW229.10 g/mol
LogP2.31
Rot. Bonds5

About 4-chloro-3-[chloro(methoxy)methyl]-4-methylpentanoic acid

4-chloro-3-[chloro(methoxy)methyl]-4-methylpentanoic acid (PubChem CID 88727242) has the molecular formula C8H14Cl2O3 and a molecular weight of 229.10 g/mol. Its IUPAC name is 4-chloro-3-[chloro(methoxy)methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-chloro-3-[chloro(methoxy)methyl]-4-methylpentanoic acid
PubChem CID88727242
Molecular FormulaC8H14Cl2O3
Molecular Weight229.10 g/mol
Exact Mass228.03
IUPAC Name4-chloro-3-[chloro(methoxy)methyl]-4-methylpentanoic acid
SMILESCOC(Cl)C(CC(=O)O)C(C)(C)Cl
InChIInChI=1S/C8H14Cl2O3/c1-8(2,10)5(4-6(11)12)7(9)13-3/h5,7H,4H2,1-3H3,(H,11,12)
InChIKeyNOVJARKPCCAZAE-UHFFFAOYSA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.10
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[chloro(methoxy)methyl]-4-methylpentanoic acid?
The IUPAC name of 4-chloro-3-[chloro(methoxy)methyl]-4-methylpentanoic acid (CID 88727242) is 4-chloro-3-[chloro(methoxy)methyl]-4-methylpentanoic acid.
What is the SMILES notation for 4-chloro-3-[chloro(methoxy)methyl]-4-methylpentanoic acid?
The canonical SMILES for 4-chloro-3-[chloro(methoxy)methyl]-4-methylpentanoic acid is COC(Cl)C(CC(=O)O)C(C)(C)Cl.
What is the InChIKey of 4-chloro-3-[chloro(methoxy)methyl]-4-methylpentanoic acid?
The InChIKey is NOVJARKPCCAZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Cl2O3/c1-8(2,10)5(4-6(11)12)7(9)13-3/h5,7H,4H2,1-3H3,(H,11,12).
What are the key properties of 4-chloro-3-[chloro(methoxy)methyl]-4-methylpentanoic acid?
4-chloro-3-[chloro(methoxy)methyl]-4-methylpentanoic acid has a molecular weight of 229.10 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[chloro(methoxy)methyl]-4-methylpentanoic acid is sourced from PubChem (CID 88727242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).