methyl 3-hydroxy-2-(hydroxymethyl)-2-(trichloromethyl)pentanoate

C8H13Cl3O4 — CID 175390065

IUPACmethyl 3-hydroxy-2-(hydroxymethyl)-2-(trichloromethyl)pentanoate
SMILESCCC(O)C(CO)(C(=O)OC)C(Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl3O4/c1-3-5(13)7(4-12,6(14)15-2)8(9,10)11/h5,12-13H,3-4H2,1-2H3
InChIKeyTWKAPRKEADXUHH-UHFFFAOYSA-N
MW279.55 g/mol
LogP1.28
Rot. Bonds4

About methyl 3-hydroxy-2-(hydroxymethyl)-2-(trichloromethyl)pentanoate

methyl 3-hydroxy-2-(hydroxymethyl)-2-(trichloromethyl)pentanoate (PubChem CID 175390065) has the molecular formula C8H13Cl3O4 and a molecular weight of 279.55 g/mol. Its IUPAC name is methyl 3-hydroxy-2-(hydroxymethyl)-2-(trichloromethyl)pentanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-(hydroxymethyl)-2-(trichloromethyl)pentanoate
PubChem CID175390065
Molecular FormulaC8H13Cl3O4
Molecular Weight279.55 g/mol
Exact Mass277.99
IUPAC Namemethyl 3-hydroxy-2-(hydroxymethyl)-2-(trichloromethyl)pentanoate
SMILESCCC(O)C(CO)(C(=O)OC)C(Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl3O4/c1-3-5(13)7(4-12,6(14)15-2)8(9,10)11/h5,12-13H,3-4H2,1-2H3
InChIKeyTWKAPRKEADXUHH-UHFFFAOYSA-N
XLogP1.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.55
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl 3-hydroxy-2-(hydroxymethyl)-2-(trichloromethyl)pentanoate?
The IUPAC name of methyl 3-hydroxy-2-(hydroxymethyl)-2-(trichloromethyl)pentanoate (CID 175390065) is methyl 3-hydroxy-2-(hydroxymethyl)-2-(trichloromethyl)pentanoate.
What is the SMILES notation for methyl 3-hydroxy-2-(hydroxymethyl)-2-(trichloromethyl)pentanoate?
The canonical SMILES for methyl 3-hydroxy-2-(hydroxymethyl)-2-(trichloromethyl)pentanoate is CCC(O)C(CO)(C(=O)OC)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 3-hydroxy-2-(hydroxymethyl)-2-(trichloromethyl)pentanoate?
The InChIKey is TWKAPRKEADXUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl3O4/c1-3-5(13)7(4-12,6(14)15-2)8(9,10)11/h5,12-13H,3-4H2,1-2H3.
What are the key properties of methyl 3-hydroxy-2-(hydroxymethyl)-2-(trichloromethyl)pentanoate?
methyl 3-hydroxy-2-(hydroxymethyl)-2-(trichloromethyl)pentanoate has a molecular weight of 279.55 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-(hydroxymethyl)-2-(trichloromethyl)pentanoate is sourced from PubChem (CID 175390065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).